N-[5-[6-[8-[3-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-4-fluoro-3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[5,4-c]pyridin-7-yl]-5-methylthiophen-2-yl]-3,4-dihydroimidazo[4,5-b]azepin-2-yl]-8-fluoro-2,5,10-triazatricyclo[5.4.0.02,4]undeca-1(11),5,7,9-tetraen-9-yl]-3-pyridinyl]propanamide

C56H45F3N16OS2 — CID 145035748

About N-[5-[6-[8-[3-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-4-fluoro-3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[5,4-c]pyridin-7-yl]-5-methylthiophen-2-yl]-3,4-dihydroimidazo[4,5-b]azepin-2-yl]-8-fluoro-2,5,10-triazatricyclo[5.4.0.02,4]undeca-1(11),5,7,9-tetraen-9-yl]-3-pyridinyl]propanamide

N-[5-[6-[8-[3-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-4-fluoro-3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[5,4-c]pyridin-7-yl]-5-methylthiophen-2-yl]-3,4-dihydroimidazo[4,5-b]azepin-2-yl]-8-fluoro-2,5,10-triazatricyclo[5.4.0.02,4]undeca-1(11),5,7,9-tetraen-9-yl]-3-pyridinyl]propanamide (PubChem CID 145035748) has the molecular formula C56H45F3N16OS2 and a molecular weight of 1079.21 g/mol. Its IUPAC name is N-[5-[6-[8-[3-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-4-fluoro-3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[5,4-c]pyridin-7-yl]-5-methylthiophen-2-yl]-3,4-dihydroimidazo[4,5-b]azepin-2-yl]-8-fluoro-2,5,10-triazatricyclo[5.4.0.02,4]undeca-1(11),5,7,9-tetraen-9-yl]-3-pyridinyl]propanamide.

Molecular Properties

• Compound Name: N-[5-[6-[8-[3-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-4-fluoro-3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[5,4-c]pyridin-7-yl]-5-methylthiophen-2-yl]-3,4-dihydroimidazo[4,5-b]azepin-2-yl]-8-fluoro-2,5,10-triazatricyclo[5.4.0.02,4]undeca-1(11),5,7,9-tetraen-9-yl]-3-pyridinyl]propanamide
• PubChem CID: 145035748
• Molecular Formula: C56H45F3N16OS2
• Molecular Weight: 1079.21 g/mol
• Exact Mass: 1078.34
• IUPAC Name: N-[5-[6-[8-[3-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-4-fluoro-3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[5,4-c]pyridin-7-yl]-5-methylthiophen-2-yl]-3,4-dihydroimidazo[4,5-b]azepin-2-yl]-8-fluoro-2,5,10-triazatricyclo[5.4.0.02,4]undeca-1(11),5,7,9-tetraen-9-yl]-3-pyridinyl]propanamide
• SMILES: CCC(=O)Nc1cncc(-c2ncc3c(c2F)C(c2nc4c([nH]2)NC=CC=C4c2sc(C)cc2-c2nc(-c4cncc(CNCC5CCCC5)c4)c(F)c4c(-c5nc6c(-c7ccc(F)s7)ccnc6[nH]5)n[nH]c24)=NC2CN32)c1
• InChI: InChI=1S/C56H45F3N16OS2/c1-3-39(76)66-31-17-30(22-62-23-31)44-42(58)40-35(24-65-44)75-25-38(75)67-50(40)55-70-48-33(9-6-13-63-54(48)71-55)52-34(15-26(2)77-52)46-49-41(43(59)45(68-46)29-16-28(20-61-21-29)19-60-18-27-7-4-5-8-27)51(74-73-49)56-69-47-32(12-14-64-53(47)72-56)36-10-11-37(57)78-36/h6,9-17,20-24,27,38,60,63H,3-5,7-8,18-19,25H2,1-2H3,(H,66,76)(H,70,71)(H,73,74)(H,64,69,72)
• InChIKey: NOELFKRVMIZRGT-UHFFFAOYSA-N
• XLogP: 11.32
• TPSA: 219.02 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1079.21
LogP ≤ 5	11.32
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[6-[8-[3-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-4-fluoro-3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[5,4-c]pyridin-7-yl]-5-methylthiophen-2-yl]-3,4-dihydroimidazo[4,5-b]azepin-2-yl]-8-fluoro-2,5,10-triazatricyclo[5.4.0.02,4]undeca-1(11),5,7,9-tetraen-9-yl]-3-pyridinyl]propanamide?

The IUPAC name of N-[5-[6-[8-[3-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-4-fluoro-3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[5,4-c]pyridin-7-yl]-5-methylthiophen-2-yl]-3,4-dihydroimidazo[4,5-b]azepin-2-yl]-8-fluoro-2,5,10-triazatricyclo[5.4.0.02,4]undeca-1(11),5,7,9-tetraen-9-yl]-3-pyridinyl]propanamide (CID 145035748) is N-[5-[6-[8-[3-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-4-fluoro-3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[5,4-c]pyridin-7-yl]-5-methylthiophen-2-yl]-3,4-dihydroimidazo[4,5-b]azepin-2-yl]-8-fluoro-2,5,10-triazatricyclo[5.4.0.02,4]undeca-1(11),5,7,9-tetraen-9-yl]-3-pyridinyl]propanamide.

What is the SMILES notation for N-[5-[6-[8-[3-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-4-fluoro-3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[5,4-c]pyridin-7-yl]-5-methylthiophen-2-yl]-3,4-dihydroimidazo[4,5-b]azepin-2-yl]-8-fluoro-2,5,10-triazatricyclo[5.4.0.02,4]undeca-1(11),5,7,9-tetraen-9-yl]-3-pyridinyl]propanamide?

The canonical SMILES for N-[5-[6-[8-[3-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-4-fluoro-3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[5,4-c]pyridin-7-yl]-5-methylthiophen-2-yl]-3,4-dihydroimidazo[4,5-b]azepin-2-yl]-8-fluoro-2,5,10-triazatricyclo[5.4.0.02,4]undeca-1(11),5,7,9-tetraen-9-yl]-3-pyridinyl]propanamide is CCC(=O)Nc1cncc(-c2ncc3c(c2F)C(c2nc4c([nH]2)NC=CC=C4c2sc(C)cc2-c2nc(-c4cncc(CNCC5CCCC5)c4)c(F)c4c(-c5nc6c(-c7ccc(F)s7)ccnc6[nH]5)n[nH]c24)=NC2CN32)c1.

What is the InChIKey of N-[5-[6-[8-[3-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-4-fluoro-3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[5,4-c]pyridin-7-yl]-5-methylthiophen-2-yl]-3,4-dihydroimidazo[4,5-b]azepin-2-yl]-8-fluoro-2,5,10-triazatricyclo[5.4.0.02,4]undeca-1(11),5,7,9-tetraen-9-yl]-3-pyridinyl]propanamide?

The InChIKey is NOELFKRVMIZRGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H45F3N16OS2/c1-3-39(76)66-31-17-30(22-62-23-31)44-42(58)40-35(24-65-44)75-25-38(75)67-50(40)55-70-48-33(9-6-13-63-54(48)71-55)52-34(15-26(2)77-52)46-49-41(43(59)45(68-46)29-16-28(20-61-21-29)19-60-18-27-7-4-5-8-27)51(74-73-49)56-69-47-32(12-14-64-53(47)72-56)36-10-11-37(57)78-36/h6,9-17,20-24,27,38,60,63H,3-5,7-8,18-19,25H2,1-2H3,(H,66,76)(H,70,71)(H,73,74)(H,64,69,72).

What are the key properties of N-[5-[6-[8-[3-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-4-fluoro-3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[5,4-c]pyridin-7-yl]-5-methylthiophen-2-yl]-3,4-dihydroimidazo[4,5-b]azepin-2-yl]-8-fluoro-2,5,10-triazatricyclo[5.4.0.02,4]undeca-1(11),5,7,9-tetraen-9-yl]-3-pyridinyl]propanamide?

N-[5-[6-[8-[3-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-4-fluoro-3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[5,4-c]pyridin-7-yl]-5-methylthiophen-2-yl]-3,4-dihydroimidazo[4,5-b]azepin-2-yl]-8-fluoro-2,5,10-triazatricyclo[5.4.0.02,4]undeca-1(11),5,7,9-tetraen-9-yl]-3-pyridinyl]propanamide has a molecular weight of 1079.21 g/mol, XLogP of 11.32, 13 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[6-[8-[3-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-4-fluoro-3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[5,4-c]pyridin-7-yl]-5-methylthiophen-2-yl]-3,4-dihydroimidazo[4,5-b]azepin-2-yl]-8-fluoro-2,5,10-triazatricyclo[5.4.0.02,4]undeca-1(11),5,7,9-tetraen-9-yl]-3-pyridinyl]propanamide is sourced from PubChem (CID 145035748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).