(3R)-2-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-7-[9-[4-[3-[1-[(3-fluorophenyl)methyl]pyrrol-3-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-9-oxononoxy]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C60H70FN9O5 — CID 167623980

About (3R)-2-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-7-[9-[4-[3-[1-[(3-fluorophenyl)methyl]pyrrol-3-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-9-oxononoxy]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3R)-2-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-7-[9-[4-[3-[1-[(3-fluorophenyl)methyl]pyrrol-3-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-9-oxononoxy]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 167623980) has the molecular formula C60H70FN9O5 and a molecular weight of 1016.28 g/mol. Its IUPAC name is (3R)-2-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-7-[9-[4-[3-[1-[(3-fluorophenyl)methyl]pyrrol-3-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-9-oxononoxy]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-2-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-7-[9-[4-[3-[1-[(3-fluorophenyl)methyl]pyrrol-3-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-9-oxononoxy]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 167623980
• Molecular Formula: C60H70FN9O5
• Molecular Weight: 1016.28 g/mol
• Exact Mass: 1015.55
• IUPAC Name: (3R)-2-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-7-[9-[4-[3-[1-[(3-fluorophenyl)methyl]pyrrol-3-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-9-oxononoxy]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: CN[C@H](C)C(=O)N[C@@H](C(=O)N1Cc2cc(OCCCCCCCCC(=O)n3cc(-c4cnc5[nH]cc(-c6ccn(Cc7cccc(F)c7)c6)c5c4)cn3)ccc2C[C@@H]1C(=O)N[C@H]1CCCc2ccccc21)C(C)(C)C
• InChI: InChI=1S/C60H70FN9O5/c1-39(62-5)57(72)67-55(60(2,3)4)59(74)69-37-45-29-48(24-23-42(45)31-53(69)58(73)66-52-21-15-18-41-17-11-12-20-49(41)52)75-27-13-9-7-6-8-10-22-54(71)70-38-46(33-65-70)44-30-50-51(34-64-56(50)63-32-44)43-25-26-68(36-43)35-40-16-14-19-47(61)28-40/h11-12,14,16-17,19-20,23-26,28-30,32-34,36,38-39,52-53,55,62H,6-10,13,15,18,21-22,27,31,35,37H2,1-5H3,(H,63,64)(H,66,73)(H,67,72)/t39-,52+,53-,55+/m1/s1
• InChIKey: WFCNXQHYXQFNRH-CJLOZYOYSA-N
• XLogP: 10.12
• TPSA: 168.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1016.28
LogP ≤ 5	10.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-2-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-7-[9-[4-[3-[1-[(3-fluorophenyl)methyl]pyrrol-3-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-9-oxononoxy]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of (3R)-2-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-7-[9-[4-[3-[1-[(3-fluorophenyl)methyl]pyrrol-3-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-9-oxononoxy]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 167623980) is (3R)-2-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-7-[9-[4-[3-[1-[(3-fluorophenyl)methyl]pyrrol-3-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-9-oxononoxy]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for (3R)-2-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-7-[9-[4-[3-[1-[(3-fluorophenyl)methyl]pyrrol-3-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-9-oxononoxy]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for (3R)-2-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-7-[9-[4-[3-[1-[(3-fluorophenyl)methyl]pyrrol-3-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-9-oxononoxy]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is CN[C@H](C)C(=O)N[C@@H](C(=O)N1Cc2cc(OCCCCCCCCC(=O)n3cc(-c4cnc5[nH]cc(-c6ccn(Cc7cccc(F)c7)c6)c5c4)cn3)ccc2C[C@@H]1C(=O)N[C@H]1CCCc2ccccc21)C(C)(C)C.

What is the InChIKey of (3R)-2-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-7-[9-[4-[3-[1-[(3-fluorophenyl)methyl]pyrrol-3-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-9-oxononoxy]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is WFCNXQHYXQFNRH-CJLOZYOYSA-N. The full InChI is InChI=1S/C60H70FN9O5/c1-39(62-5)57(72)67-55(60(2,3)4)59(74)69-37-45-29-48(24-23-42(45)31-53(69)58(73)66-52-21-15-18-41-17-11-12-20-49(41)52)75-27-13-9-7-6-8-10-22-54(71)70-38-46(33-65-70)44-30-50-51(34-64-56(50)63-32-44)43-25-26-68(36-43)35-40-16-14-19-47(61)28-40/h11-12,14,16-17,19-20,23-26,28-30,32-34,36,38-39,52-53,55,62H,6-10,13,15,18,21-22,27,31,35,37H2,1-5H3,(H,63,64)(H,66,73)(H,67,72)/t39-,52+,53-,55+/m1/s1.

What are the key properties of (3R)-2-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-7-[9-[4-[3-[1-[(3-fluorophenyl)methyl]pyrrol-3-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-9-oxononoxy]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

(3R)-2-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-7-[9-[4-[3-[1-[(3-fluorophenyl)methyl]pyrrol-3-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-9-oxononoxy]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 1016.28 g/mol, XLogP of 10.12, 20 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-2-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-7-[9-[4-[3-[1-[(3-fluorophenyl)methyl]pyrrol-3-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-9-oxononoxy]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 167623980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).