7-fluoro-6-[3-[7-fluoro-2-[4-(3-hydroxypropyl)piperazine-1-carbonyl]-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indol-4-yl]-1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-4-(3-methoxy-4-pyridinyl)-N,N-dimethyl-1H-indole-2-carboxamide

C53H58F2N14O6 — CID 177170476

IUPAC7-fluoro-6-[3-[7-fluoro-2-[4-(3-hydroxypropyl)piperazine-1-carbonyl]-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indol-4-yl]-1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-4-(3-methoxy-4-pyridinyl)-N,N-dimethyl-1H-indole-2-carboxamide
SMILESCOc1cnccc1-c1cc(C2=CC(c3cc(C4=CCCN(C(=O)CCn5ccnn5)C4)c(F)c4[nH]c(C(=O)N5CCN(CCCO)CC5)cc34)CN(C(=O)CCn3ccnn3)C2)c(F)c2[nH]c(C(=O)N(C)C)cc12
InChIInChI=1S/C53H58F2N14O6/c1-63(2)52(73)43-28-42-40(36-7-10-56-29-45(36)75-3)26-39(49(55)51(42)59-43)35-24-34(31-67(32-35)47(72)9-16-69-18-12-58-62-69)37-25-38(33-6-4-14-66(30-33)46(71)8-15-68-17-11-57-61-68)48(54)50-41(37)27-44(60-50)53(74)65-21-19-64(20-22-65)13-5-23-70/h6-7,10-12,17-18,24-29,34,59-60,70H,4-5,8-9,13-16,19-23,30-32H2,1-3H3
InChIKeyJCXLCWCJHTYALA-UHFFFAOYSA-N
MW1025.13 g/mol
LogP4.83
Rot. Bonds16

About 7-fluoro-6-[3-[7-fluoro-2-[4-(3-hydroxypropyl)piperazine-1-carbonyl]-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indol-4-yl]-1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-4-(3-methoxy-4-pyridinyl)-N,N-dimethyl-1H-indole-2-carboxamide

7-fluoro-6-[3-[7-fluoro-2-[4-(3-hydroxypropyl)piperazine-1-carbonyl]-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indol-4-yl]-1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-4-(3-methoxy-4-pyridinyl)-N,N-dimethyl-1H-indole-2-carboxamide (PubChem CID 177170476) has the molecular formula C53H58F2N14O6 and a molecular weight of 1025.13 g/mol. Its IUPAC name is 7-fluoro-6-[3-[7-fluoro-2-[4-(3-hydroxypropyl)piperazine-1-carbonyl]-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indol-4-yl]-1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-4-(3-methoxy-4-pyridinyl)-N,N-dimethyl-1H-indole-2-carboxamide.

Molecular Properties

Compound Name7-fluoro-6-[3-[7-fluoro-2-[4-(3-hydroxypropyl)piperazine-1-carbonyl]-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indol-4-yl]-1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-4-(3-methoxy-4-pyridinyl)-N,N-dimethyl-1H-indole-2-carboxamide
PubChem CID177170476
Molecular FormulaC53H58F2N14O6
Molecular Weight1025.13 g/mol
Exact Mass1024.46
IUPAC Name7-fluoro-6-[3-[7-fluoro-2-[4-(3-hydroxypropyl)piperazine-1-carbonyl]-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indol-4-yl]-1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-4-(3-methoxy-4-pyridinyl)-N,N-dimethyl-1H-indole-2-carboxamide
SMILESCOc1cnccc1-c1cc(C2=CC(c3cc(C4=CCCN(C(=O)CCn5ccnn5)C4)c(F)c4[nH]c(C(=O)N5CCN(CCCO)CC5)cc34)CN(C(=O)CCn3ccnn3)C2)c(F)c2[nH]c(C(=O)N(C)C)cc12
InChIInChI=1S/C53H58F2N14O6/c1-63(2)52(73)43-28-42-40(36-7-10-56-29-45(36)75-3)26-39(49(55)51(42)59-43)35-24-34(31-67(32-35)47(72)9-16-69-18-12-58-62-69)37-25-38(33-6-4-14-66(30-33)46(71)8-15-68-17-11-57-61-68)48(54)50-41(37)27-44(60-50)53(74)65-21-19-64(20-22-65)13-5-23-70/h6-7,10-12,17-18,24-29,34,59-60,70H,4-5,8-9,13-16,19-23,30-32H2,1-3H3
InChIKeyJCXLCWCJHTYALA-UHFFFAOYSA-N
XLogP4.83
TPSA219.83 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001025.13
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze 7-fluoro-6-[3-[7-fluoro-2-[4-(3-hydroxypropyl)piperazine-1-carbonyl]-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indol-4-yl]-1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-4-(3-methoxy-4-pyridinyl)-N,N-dimethyl-1H-indole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-6-[3-[7-fluoro-2-[4-(3-hydroxypropyl)piperazine-1-carbonyl]-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indol-4-yl]-1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-4-(3-methoxy-4-pyridinyl)-N,N-dimethyl-1H-indole-2-carboxamide?
The IUPAC name of 7-fluoro-6-[3-[7-fluoro-2-[4-(3-hydroxypropyl)piperazine-1-carbonyl]-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indol-4-yl]-1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-4-(3-methoxy-4-pyridinyl)-N,N-dimethyl-1H-indole-2-carboxamide (CID 177170476) is 7-fluoro-6-[3-[7-fluoro-2-[4-(3-hydroxypropyl)piperazine-1-carbonyl]-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indol-4-yl]-1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-4-(3-methoxy-4-pyridinyl)-N,N-dimethyl-1H-indole-2-carboxamide.
What is the SMILES notation for 7-fluoro-6-[3-[7-fluoro-2-[4-(3-hydroxypropyl)piperazine-1-carbonyl]-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indol-4-yl]-1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-4-(3-methoxy-4-pyridinyl)-N,N-dimethyl-1H-indole-2-carboxamide?
The canonical SMILES for 7-fluoro-6-[3-[7-fluoro-2-[4-(3-hydroxypropyl)piperazine-1-carbonyl]-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indol-4-yl]-1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-4-(3-methoxy-4-pyridinyl)-N,N-dimethyl-1H-indole-2-carboxamide is COc1cnccc1-c1cc(C2=CC(c3cc(C4=CCCN(C(=O)CCn5ccnn5)C4)c(F)c4[nH]c(C(=O)N5CCN(CCCO)CC5)cc34)CN(C(=O)CCn3ccnn3)C2)c(F)c2[nH]c(C(=O)N(C)C)cc12.
What is the InChIKey of 7-fluoro-6-[3-[7-fluoro-2-[4-(3-hydroxypropyl)piperazine-1-carbonyl]-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indol-4-yl]-1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-4-(3-methoxy-4-pyridinyl)-N,N-dimethyl-1H-indole-2-carboxamide?
The InChIKey is JCXLCWCJHTYALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H58F2N14O6/c1-63(2)52(73)43-28-42-40(36-7-10-56-29-45(36)75-3)26-39(49(55)51(42)59-43)35-24-34(31-67(32-35)47(72)9-16-69-18-12-58-62-69)37-25-38(33-6-4-14-66(30-33)46(71)8-15-68-17-11-57-61-68)48(54)50-41(37)27-44(60-50)53(74)65-21-19-64(20-22-65)13-5-23-70/h6-7,10-12,17-18,24-29,34,59-60,70H,4-5,8-9,13-16,19-23,30-32H2,1-3H3.
What are the key properties of 7-fluoro-6-[3-[7-fluoro-2-[4-(3-hydroxypropyl)piperazine-1-carbonyl]-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indol-4-yl]-1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-4-(3-methoxy-4-pyridinyl)-N,N-dimethyl-1H-indole-2-carboxamide?
7-fluoro-6-[3-[7-fluoro-2-[4-(3-hydroxypropyl)piperazine-1-carbonyl]-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indol-4-yl]-1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-4-(3-methoxy-4-pyridinyl)-N,N-dimethyl-1H-indole-2-carboxamide has a molecular weight of 1025.13 g/mol, XLogP of 4.83, 16 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-6-[3-[7-fluoro-2-[4-(3-hydroxypropyl)piperazine-1-carbonyl]-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indol-4-yl]-1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-4-(3-methoxy-4-pyridinyl)-N,N-dimethyl-1H-indole-2-carboxamide is sourced from PubChem (CID 177170476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).