but-2-yne;bis(N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-1,7-naphthyridin-8-yl]cyclohexane-1-carboxamide);methane;1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-1,7-naphthyridin-8-yl]cyclohexane-1-carboxylic acid;methyl 1-methoxy-4-[6-[(3-methyl-2H-pyrrol-5-yl)amino]-1,7-naphthyridin-8-yl]cyclohexane-1-carboxylate;prop-1-yne

C111H131F2N27O10 — CID 167616910

About but-2-yne;bis(N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-1,7-naphthyridin-8-yl]cyclohexane-1-carboxamide);methane;1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-1,7-naphthyridin-8-yl]cyclohexane-1-carboxylic acid;methyl 1-methoxy-4-[6-[(3-methyl-2H-pyrrol-5-yl)amino]-1,7-naphthyridin-8-yl]cyclohexane-1-carboxylate;prop-1-yne

but-2-yne;bis(N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-1,7-naphthyridin-8-yl]cyclohexane-1-carboxamide);methane;1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-1,7-naphthyridin-8-yl]cyclohexane-1-carboxylic acid;methyl 1-methoxy-4-[6-[(3-methyl-2H-pyrrol-5-yl)amino]-1,7-naphthyridin-8-yl]cyclohexane-1-carboxylate;prop-1-yne (PubChem CID 167616910) has the molecular formula C111H131F2N27O10 and a molecular weight of 2041.44 g/mol. Its IUPAC name is but-2-yne;bis(N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-1,7-naphthyridin-8-yl]cyclohexane-1-carboxamide);methane;1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-1,7-naphthyridin-8-yl]cyclohexane-1-carboxylic acid;methyl 1-methoxy-4-[6-[(3-methyl-2H-pyrrol-5-yl)amino]-1,7-naphthyridin-8-yl]cyclohexane-1-carboxylate;prop-1-yne.

Molecular Properties

• Compound Name: but-2-yne;bis(N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-1,7-naphthyridin-8-yl]cyclohexane-1-carboxamide);methane;1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-1,7-naphthyridin-8-yl]cyclohexane-1-carboxylic acid;methyl 1-methoxy-4-[6-[(3-methyl-2H-pyrrol-5-yl)amino]-1,7-naphthyridin-8-yl]cyclohexane-1-carboxylate;prop-1-yne
• PubChem CID: 167616910
• Molecular Formula: C111H131F2N27O10
• Molecular Weight: 2041.44 g/mol
• Exact Mass: 2040.05
• IUPAC Name: but-2-yne;bis(N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-1,7-naphthyridin-8-yl]cyclohexane-1-carboxamide);methane;1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-1,7-naphthyridin-8-yl]cyclohexane-1-carboxylic acid;methyl 1-methoxy-4-[6-[(3-methyl-2H-pyrrol-5-yl)amino]-1,7-naphthyridin-8-yl]cyclohexane-1-carboxylate;prop-1-yne
• SMILES: C.C.C#CC.CC#CC.COC(=O)C1(OC)CCC(c2nc(NC3=NCC(C)=C3)cc3cccnc23)CC1.COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(Nc3cc(C)[nH]n3)cc3cccnc23)CC1.COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(Nc3cc(C)[nH]n3)cc3cccnc23)CC1.COC1(C(=O)O)CCC(c2nc(Nc3cc(C)[nH]n3)cc3cccnc23)CC1
• InChI: InChI=1S/2C30H32FN9O2.C22H26N4O3.C20H23N5O3.C4H6.C3H4.2CH4/c2*1-18-13-25(39-38-18)36-24-14-21-5-4-12-32-27(21)28(37-24)20-8-10-30(42-3,11-9-20)29(41)35-19(2)22-6-7-26(33-15-22)40-17-23(31)16-34-40;1-14-11-17(24-13-14)25-18-12-16-5-4-10-23-19(16)20(26-18)15-6-8-22(29-3,9-7-15)21(27)28-2;1-12-10-16(25-24-12)22-15-11-14-4-3-9-21-17(14)18(23-15)13-5-7-20(28-2,8-6-13)19(26)27;1-3-4-2;1-3-2;;/h2*4-7,12-17,19-20H,8-11H2,1-3H3,(H,35,41)(H2,36,37,38,39);4-5,10-12,15H,6-9,13H2,1-3H3,(H,24,25,26);3-4,9-11,13H,5-8H2,1-2H3,(H,26,27)(H2,22,23,24,25);1-2H3;1H,2H3;2*1H4/t2*19-,20?,30?;;;;;;/m00....../s1
• InChIKey: LWLXJQBSHINWCO-NXUZTVDDSA-N
• XLogP: 20.18
• TPSA: 469.78 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 31
• Rotatable Bonds: 25
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2041.44
LogP ≤ 5	20.18
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of but-2-yne;bis(N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-1,7-naphthyridin-8-yl]cyclohexane-1-carboxamide);methane;1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-1,7-naphthyridin-8-yl]cyclohexane-1-carboxylic acid;methyl 1-methoxy-4-[6-[(3-methyl-2H-pyrrol-5-yl)amino]-1,7-naphthyridin-8-yl]cyclohexane-1-carboxylate;prop-1-yne?

The IUPAC name of but-2-yne;bis(N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-1,7-naphthyridin-8-yl]cyclohexane-1-carboxamide);methane;1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-1,7-naphthyridin-8-yl]cyclohexane-1-carboxylic acid;methyl 1-methoxy-4-[6-[(3-methyl-2H-pyrrol-5-yl)amino]-1,7-naphthyridin-8-yl]cyclohexane-1-carboxylate;prop-1-yne (CID 167616910) is but-2-yne;bis(N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-1,7-naphthyridin-8-yl]cyclohexane-1-carboxamide);methane;1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-1,7-naphthyridin-8-yl]cyclohexane-1-carboxylic acid;methyl 1-methoxy-4-[6-[(3-methyl-2H-pyrrol-5-yl)amino]-1,7-naphthyridin-8-yl]cyclohexane-1-carboxylate;prop-1-yne.

What is the SMILES notation for but-2-yne;bis(N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-1,7-naphthyridin-8-yl]cyclohexane-1-carboxamide);methane;1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-1,7-naphthyridin-8-yl]cyclohexane-1-carboxylic acid;methyl 1-methoxy-4-[6-[(3-methyl-2H-pyrrol-5-yl)amino]-1,7-naphthyridin-8-yl]cyclohexane-1-carboxylate;prop-1-yne?

The canonical SMILES for but-2-yne;bis(N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-1,7-naphthyridin-8-yl]cyclohexane-1-carboxamide);methane;1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-1,7-naphthyridin-8-yl]cyclohexane-1-carboxylic acid;methyl 1-methoxy-4-[6-[(3-methyl-2H-pyrrol-5-yl)amino]-1,7-naphthyridin-8-yl]cyclohexane-1-carboxylate;prop-1-yne is C.C.C#CC.CC#CC.COC(=O)C1(OC)CCC(c2nc(NC3=NCC(C)=C3)cc3cccnc23)CC1.COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(Nc3cc(C)[nH]n3)cc3cccnc23)CC1.COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(Nc3cc(C)[nH]n3)cc3cccnc23)CC1.COC1(C(=O)O)CCC(c2nc(Nc3cc(C)[nH]n3)cc3cccnc23)CC1.

What is the InChIKey of but-2-yne;bis(N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-1,7-naphthyridin-8-yl]cyclohexane-1-carboxamide);methane;1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-1,7-naphthyridin-8-yl]cyclohexane-1-carboxylic acid;methyl 1-methoxy-4-[6-[(3-methyl-2H-pyrrol-5-yl)amino]-1,7-naphthyridin-8-yl]cyclohexane-1-carboxylate;prop-1-yne?

The InChIKey is LWLXJQBSHINWCO-NXUZTVDDSA-N. The full InChI is InChI=1S/2C30H32FN9O2.C22H26N4O3.C20H23N5O3.C4H6.C3H4.2CH4/c2*1-18-13-25(39-38-18)36-24-14-21-5-4-12-32-27(21)28(37-24)20-8-10-30(42-3,11-9-20)29(41)35-19(2)22-6-7-26(33-15-22)40-17-23(31)16-34-40;1-14-11-17(24-13-14)25-18-12-16-5-4-10-23-19(16)20(26-18)15-6-8-22(29-3,9-7-15)21(27)28-2;1-12-10-16(25-24-12)22-15-11-14-4-3-9-21-17(14)18(23-15)13-5-7-20(28-2,8-6-13)19(26)27;1-3-4-2;1-3-2;;/h2*4-7,12-17,19-20H,8-11H2,1-3H3,(H,35,41)(H2,36,37,38,39);4-5,10-12,15H,6-9,13H2,1-3H3,(H,24,25,26);3-4,9-11,13H,5-8H2,1-2H3,(H,26,27)(H2,22,23,24,25);1-2H3;1H,2H3;2*1H4/t2*19-,20?,30?;;;;;;/m00....../s1.

What are the key properties of but-2-yne;bis(N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-1,7-naphthyridin-8-yl]cyclohexane-1-carboxamide);methane;1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-1,7-naphthyridin-8-yl]cyclohexane-1-carboxylic acid;methyl 1-methoxy-4-[6-[(3-methyl-2H-pyrrol-5-yl)amino]-1,7-naphthyridin-8-yl]cyclohexane-1-carboxylate;prop-1-yne?

but-2-yne;bis(N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-1,7-naphthyridin-8-yl]cyclohexane-1-carboxamide);methane;1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-1,7-naphthyridin-8-yl]cyclohexane-1-carboxylic acid;methyl 1-methoxy-4-[6-[(3-methyl-2H-pyrrol-5-yl)amino]-1,7-naphthyridin-8-yl]cyclohexane-1-carboxylate;prop-1-yne has a molecular weight of 2041.44 g/mol, XLogP of 20.18, 25 rotatable bonds, 10 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for but-2-yne;bis(N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-1,7-naphthyridin-8-yl]cyclohexane-1-carboxamide);methane;1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-1,7-naphthyridin-8-yl]cyclohexane-1-carboxylic acid;methyl 1-methoxy-4-[6-[(3-methyl-2H-pyrrol-5-yl)amino]-1,7-naphthyridin-8-yl]cyclohexane-1-carboxylate;prop-1-yne is sourced from PubChem (CID 167616910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).