1-[5-[4-(4-cyclopropylphenyl)-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-(1,2-dihydrotriazol-3-yl)propan-1-one

C38H40F2N8O3 — CID 177170177

IUPAC1-[5-[4-(4-cyclopropylphenyl)-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-(1,2-dihydrotriazol-3-yl)propan-1-one
SMILESCOc1cc(F)cnc1N1CCN(C(=O)c2cc3c(-c4ccc(C5CC5)cc4)cc(C4=CCCN(C(=O)CCN5C=CNN5)C4)c(F)c3[nH]2)CC1
InChIInChI=1S/C38H40F2N8O3/c1-51-33-19-28(39)22-41-37(33)45-15-17-46(18-16-45)38(50)32-21-31-29(26-8-6-25(7-9-26)24-4-5-24)20-30(35(40)36(31)43-32)27-3-2-12-47(23-27)34(49)10-13-48-14-11-42-44-48/h3,6-9,11,14,19-22,24,42-44H,2,4-5,10,12-13,15-18,23H2,1H3
InChIKeyONVDHQFJWMAAKI-UHFFFAOYSA-N
MW694.79 g/mol
LogP5.16
Rot. Bonds9

About 1-[5-[4-(4-cyclopropylphenyl)-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-(1,2-dihydrotriazol-3-yl)propan-1-one

1-[5-[4-(4-cyclopropylphenyl)-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-(1,2-dihydrotriazol-3-yl)propan-1-one (PubChem CID 177170177) has the molecular formula C38H40F2N8O3 and a molecular weight of 694.79 g/mol. Its IUPAC name is 1-[5-[4-(4-cyclopropylphenyl)-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-(1,2-dihydrotriazol-3-yl)propan-1-one.

Molecular Properties

Compound Name1-[5-[4-(4-cyclopropylphenyl)-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-(1,2-dihydrotriazol-3-yl)propan-1-one
PubChem CID177170177
Molecular FormulaC38H40F2N8O3
Molecular Weight694.79 g/mol
Exact Mass694.32
IUPAC Name1-[5-[4-(4-cyclopropylphenyl)-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-(1,2-dihydrotriazol-3-yl)propan-1-one
SMILESCOc1cc(F)cnc1N1CCN(C(=O)c2cc3c(-c4ccc(C5CC5)cc4)cc(C4=CCCN(C(=O)CCN5C=CNN5)C4)c(F)c3[nH]2)CC1
InChIInChI=1S/C38H40F2N8O3/c1-51-33-19-28(39)22-41-37(33)45-15-17-46(18-16-45)38(50)32-21-31-29(26-8-6-25(7-9-26)24-4-5-24)20-30(35(40)36(31)43-32)27-3-2-12-47(23-27)34(49)10-13-48-14-11-42-44-48/h3,6-9,11,14,19-22,24,42-44H,2,4-5,10,12-13,15-18,23H2,1H3
InChIKeyONVDHQFJWMAAKI-UHFFFAOYSA-N
XLogP5.16
TPSA109.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.79
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[5-[4-(4-cyclopropylphenyl)-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-(1,2-dihydrotriazol-3-yl)propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-(4-cyclopropylphenyl)-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-(1,2-dihydrotriazol-3-yl)propan-1-one?
The IUPAC name of 1-[5-[4-(4-cyclopropylphenyl)-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-(1,2-dihydrotriazol-3-yl)propan-1-one (CID 177170177) is 1-[5-[4-(4-cyclopropylphenyl)-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-(1,2-dihydrotriazol-3-yl)propan-1-one.
What is the SMILES notation for 1-[5-[4-(4-cyclopropylphenyl)-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-(1,2-dihydrotriazol-3-yl)propan-1-one?
The canonical SMILES for 1-[5-[4-(4-cyclopropylphenyl)-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-(1,2-dihydrotriazol-3-yl)propan-1-one is COc1cc(F)cnc1N1CCN(C(=O)c2cc3c(-c4ccc(C5CC5)cc4)cc(C4=CCCN(C(=O)CCN5C=CNN5)C4)c(F)c3[nH]2)CC1.
What is the InChIKey of 1-[5-[4-(4-cyclopropylphenyl)-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-(1,2-dihydrotriazol-3-yl)propan-1-one?
The InChIKey is ONVDHQFJWMAAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40F2N8O3/c1-51-33-19-28(39)22-41-37(33)45-15-17-46(18-16-45)38(50)32-21-31-29(26-8-6-25(7-9-26)24-4-5-24)20-30(35(40)36(31)43-32)27-3-2-12-47(23-27)34(49)10-13-48-14-11-42-44-48/h3,6-9,11,14,19-22,24,42-44H,2,4-5,10,12-13,15-18,23H2,1H3.
What are the key properties of 1-[5-[4-(4-cyclopropylphenyl)-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-(1,2-dihydrotriazol-3-yl)propan-1-one?
1-[5-[4-(4-cyclopropylphenyl)-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-(1,2-dihydrotriazol-3-yl)propan-1-one has a molecular weight of 694.79 g/mol, XLogP of 5.16, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-(4-cyclopropylphenyl)-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-(1,2-dihydrotriazol-3-yl)propan-1-one is sourced from PubChem (CID 177170177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).