1-(6-amino-3-pyridinyl)-N-[(3-methoxy-2-methyl-5-oxo-1H-pyrazol-4-yl)methyl]-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide

C29H35F3N8O3 — CID 134340936

IUPAC1-(6-amino-3-pyridinyl)-N-[(3-methoxy-2-methyl-5-oxo-1H-pyrazol-4-yl)methyl]-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide
SMILESCOc1c(CNC(=O)c2cc3c(-c4ccc(N)nc4)ccn3c(C(C)N3CCN(CC(F)(F)F)CC3)c2C)c(=O)[nH]n1C
InChIInChI=1S/C29H35F3N8O3/c1-17-21(26(41)35-15-22-27(42)36-37(3)28(22)43-4)13-23-20(19-5-6-24(33)34-14-19)7-8-40(23)25(17)18(2)39-11-9-38(10-12-39)16-29(30,31)32/h5-8,13-14,18H,9-12,15-16H2,1-4H3,(H2,33,34)(H,35,41)(H,36,42)
InChIKeyHCOVZVRDBKYJAN-UHFFFAOYSA-N
MW600.65 g/mol
LogP3.10
Rot. Bonds8

About 1-(6-amino-3-pyridinyl)-N-[(3-methoxy-2-methyl-5-oxo-1H-pyrazol-4-yl)methyl]-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide

1-(6-amino-3-pyridinyl)-N-[(3-methoxy-2-methyl-5-oxo-1H-pyrazol-4-yl)methyl]-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide (PubChem CID 134340936) has the molecular formula C29H35F3N8O3 and a molecular weight of 600.65 g/mol. Its IUPAC name is 1-(6-amino-3-pyridinyl)-N-[(3-methoxy-2-methyl-5-oxo-1H-pyrazol-4-yl)methyl]-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide.

Molecular Properties

Compound Name1-(6-amino-3-pyridinyl)-N-[(3-methoxy-2-methyl-5-oxo-1H-pyrazol-4-yl)methyl]-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide
PubChem CID134340936
Molecular FormulaC29H35F3N8O3
Molecular Weight600.65 g/mol
Exact Mass600.28
IUPAC Name1-(6-amino-3-pyridinyl)-N-[(3-methoxy-2-methyl-5-oxo-1H-pyrazol-4-yl)methyl]-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide
SMILESCOc1c(CNC(=O)c2cc3c(-c4ccc(N)nc4)ccn3c(C(C)N3CCN(CC(F)(F)F)CC3)c2C)c(=O)[nH]n1C
InChIInChI=1S/C29H35F3N8O3/c1-17-21(26(41)35-15-22-27(42)36-37(3)28(22)43-4)13-23-20(19-5-6-24(33)34-14-19)7-8-40(23)25(17)18(2)39-11-9-38(10-12-39)16-29(30,31)32/h5-8,13-14,18H,9-12,15-16H2,1-4H3,(H2,33,34)(H,35,41)(H,36,42)
InChIKeyHCOVZVRDBKYJAN-UHFFFAOYSA-N
XLogP3.10
TPSA125.92 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.65
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(6-amino-3-pyridinyl)-N-[(3-methoxy-2-methyl-5-oxo-1H-pyrazol-4-yl)methyl]-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide?
The IUPAC name of 1-(6-amino-3-pyridinyl)-N-[(3-methoxy-2-methyl-5-oxo-1H-pyrazol-4-yl)methyl]-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide (CID 134340936) is 1-(6-amino-3-pyridinyl)-N-[(3-methoxy-2-methyl-5-oxo-1H-pyrazol-4-yl)methyl]-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide.
What is the SMILES notation for 1-(6-amino-3-pyridinyl)-N-[(3-methoxy-2-methyl-5-oxo-1H-pyrazol-4-yl)methyl]-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide?
The canonical SMILES for 1-(6-amino-3-pyridinyl)-N-[(3-methoxy-2-methyl-5-oxo-1H-pyrazol-4-yl)methyl]-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide is COc1c(CNC(=O)c2cc3c(-c4ccc(N)nc4)ccn3c(C(C)N3CCN(CC(F)(F)F)CC3)c2C)c(=O)[nH]n1C.
What is the InChIKey of 1-(6-amino-3-pyridinyl)-N-[(3-methoxy-2-methyl-5-oxo-1H-pyrazol-4-yl)methyl]-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide?
The InChIKey is HCOVZVRDBKYJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F3N8O3/c1-17-21(26(41)35-15-22-27(42)36-37(3)28(22)43-4)13-23-20(19-5-6-24(33)34-14-19)7-8-40(23)25(17)18(2)39-11-9-38(10-12-39)16-29(30,31)32/h5-8,13-14,18H,9-12,15-16H2,1-4H3,(H2,33,34)(H,35,41)(H,36,42).
What are the key properties of 1-(6-amino-3-pyridinyl)-N-[(3-methoxy-2-methyl-5-oxo-1H-pyrazol-4-yl)methyl]-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide?
1-(6-amino-3-pyridinyl)-N-[(3-methoxy-2-methyl-5-oxo-1H-pyrazol-4-yl)methyl]-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide has a molecular weight of 600.65 g/mol, XLogP of 3.10, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-amino-3-pyridinyl)-N-[(3-methoxy-2-methyl-5-oxo-1H-pyrazol-4-yl)methyl]-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide is sourced from PubChem (CID 134340936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).