1-[5-[4-(3-cyclopropyl-1-methylindazol-5-yl)-7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one

C40H40F2N10O3 — CID 177171800

IUPAC1-[5-[4-(3-cyclopropyl-1-methylindazol-5-yl)-7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
SMILESCOc1cc(F)cnc1N1CCN(C(=O)c2cc3c(-c4ccc5c(c4)c(C4CC4)nn5C)cc(C4=CCCN(C(=O)CCn5ccnn5)C4)c(F)c3[nH]2)CC1
InChIInChI=1S/C40H40F2N10O3/c1-48-33-8-7-25(18-31(33)37(46-48)24-5-6-24)28-20-29(26-4-3-11-51(23-26)35(53)9-12-52-13-10-44-47-52)36(42)38-30(28)21-32(45-38)40(54)50-16-14-49(15-17-50)39-34(55-2)19-27(41)22-43-39/h4,7-8,10,13,18-22,24,45H,3,5-6,9,11-12,14-17,23H2,1-2H3
InChIKeyYZSAXWLRUXJLFK-UHFFFAOYSA-N
MW746.82 g/mol
LogP5.54
Rot. Bonds9

About 1-[5-[4-(3-cyclopropyl-1-methylindazol-5-yl)-7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one

1-[5-[4-(3-cyclopropyl-1-methylindazol-5-yl)-7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one (PubChem CID 177171800) has the molecular formula C40H40F2N10O3 and a molecular weight of 746.82 g/mol. Its IUPAC name is 1-[5-[4-(3-cyclopropyl-1-methylindazol-5-yl)-7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[5-[4-(3-cyclopropyl-1-methylindazol-5-yl)-7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
PubChem CID177171800
Molecular FormulaC40H40F2N10O3
Molecular Weight746.82 g/mol
Exact Mass746.33
IUPAC Name1-[5-[4-(3-cyclopropyl-1-methylindazol-5-yl)-7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
SMILESCOc1cc(F)cnc1N1CCN(C(=O)c2cc3c(-c4ccc5c(c4)c(C4CC4)nn5C)cc(C4=CCCN(C(=O)CCn5ccnn5)C4)c(F)c3[nH]2)CC1
InChIInChI=1S/C40H40F2N10O3/c1-48-33-8-7-25(18-31(33)37(46-48)24-5-6-24)28-20-29(26-4-3-11-51(23-26)35(53)9-12-52-13-10-44-47-52)36(42)38-30(28)21-32(45-38)40(54)50-16-14-49(15-17-50)39-34(55-2)19-27(41)22-43-39/h4,7-8,10,13,18-22,24,45H,3,5-6,9,11-12,14-17,23H2,1-2H3
InChIKeyYZSAXWLRUXJLFK-UHFFFAOYSA-N
XLogP5.54
TPSA130.30 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.82
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 1-[5-[4-(3-cyclopropyl-1-methylindazol-5-yl)-7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-(3-cyclopropyl-1-methylindazol-5-yl)-7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?
The IUPAC name of 1-[5-[4-(3-cyclopropyl-1-methylindazol-5-yl)-7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one (CID 177171800) is 1-[5-[4-(3-cyclopropyl-1-methylindazol-5-yl)-7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[5-[4-(3-cyclopropyl-1-methylindazol-5-yl)-7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?
The canonical SMILES for 1-[5-[4-(3-cyclopropyl-1-methylindazol-5-yl)-7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one is COc1cc(F)cnc1N1CCN(C(=O)c2cc3c(-c4ccc5c(c4)c(C4CC4)nn5C)cc(C4=CCCN(C(=O)CCn5ccnn5)C4)c(F)c3[nH]2)CC1.
What is the InChIKey of 1-[5-[4-(3-cyclopropyl-1-methylindazol-5-yl)-7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?
The InChIKey is YZSAXWLRUXJLFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40F2N10O3/c1-48-33-8-7-25(18-31(33)37(46-48)24-5-6-24)28-20-29(26-4-3-11-51(23-26)35(53)9-12-52-13-10-44-47-52)36(42)38-30(28)21-32(45-38)40(54)50-16-14-49(15-17-50)39-34(55-2)19-27(41)22-43-39/h4,7-8,10,13,18-22,24,45H,3,5-6,9,11-12,14-17,23H2,1-2H3.
What are the key properties of 1-[5-[4-(3-cyclopropyl-1-methylindazol-5-yl)-7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?
1-[5-[4-(3-cyclopropyl-1-methylindazol-5-yl)-7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one has a molecular weight of 746.82 g/mol, XLogP of 5.54, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-(3-cyclopropyl-1-methylindazol-5-yl)-7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one is sourced from PubChem (CID 177171800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).