8-[[2-[4-[[1-(2-amino-2-oxoethyl)pyrazol-4-yl]methyl]piperazin-1-yl]-5-chloropyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide

C34H32ClFN10O3 — CID 53322170

IUPAC8-[[2-[4-[[1-(2-amino-2-oxoethyl)pyrazol-4-yl]methyl]piperazin-1-yl]-5-chloropyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESNC(=O)Cn1cc(CN2CCN(c3cc(C(=O)Nc4ccc5c(c4)-c4c(c(C(N)=O)nn4-c4ccc(F)cc4)CC5)c(Cl)cn3)CC2)cn1
InChIInChI=1S/C34H32ClFN10O3/c35-28-16-39-30(44-11-9-43(10-12-44)17-20-15-40-45(18-20)19-29(37)47)14-27(28)34(49)41-23-5-1-21-2-8-25-31(33(38)48)42-46(32(25)26(21)13-23)24-6-3-22(36)4-7-24/h1,3-7,13-16,18H,2,8-12,17,19H2,(H2,37,47)(H2,38,48)(H,41,49)
InChIKeyMRUDFYRAVDNBOV-UHFFFAOYSA-N
MW683.15 g/mol
LogP3.18
Rot. Bonds9

About 8-[[2-[4-[[1-(2-amino-2-oxoethyl)pyrazol-4-yl]methyl]piperazin-1-yl]-5-chloropyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide

8-[[2-[4-[[1-(2-amino-2-oxoethyl)pyrazol-4-yl]methyl]piperazin-1-yl]-5-chloropyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide (PubChem CID 53322170) has the molecular formula C34H32ClFN10O3 and a molecular weight of 683.15 g/mol. Its IUPAC name is 8-[[2-[4-[[1-(2-amino-2-oxoethyl)pyrazol-4-yl]methyl]piperazin-1-yl]-5-chloropyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide.

Molecular Properties

Compound Name8-[[2-[4-[[1-(2-amino-2-oxoethyl)pyrazol-4-yl]methyl]piperazin-1-yl]-5-chloropyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
PubChem CID53322170
Molecular FormulaC34H32ClFN10O3
Molecular Weight683.15 g/mol
Exact Mass682.23
IUPAC Name8-[[2-[4-[[1-(2-amino-2-oxoethyl)pyrazol-4-yl]methyl]piperazin-1-yl]-5-chloropyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESNC(=O)Cn1cc(CN2CCN(c3cc(C(=O)Nc4ccc5c(c4)-c4c(c(C(N)=O)nn4-c4ccc(F)cc4)CC5)c(Cl)cn3)CC2)cn1
InChIInChI=1S/C34H32ClFN10O3/c35-28-16-39-30(44-11-9-43(10-12-44)17-20-15-40-45(18-20)19-29(37)47)14-27(28)34(49)41-23-5-1-21-2-8-25-31(33(38)48)42-46(32(25)26(21)13-23)24-6-3-22(36)4-7-24/h1,3-7,13-16,18H,2,8-12,17,19H2,(H2,37,47)(H2,38,48)(H,41,49)
InChIKeyMRUDFYRAVDNBOV-UHFFFAOYSA-N
XLogP3.18
TPSA170.29 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500683.15
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 8-[[2-[4-[[1-(2-amino-2-oxoethyl)pyrazol-4-yl]methyl]piperazin-1-yl]-5-chloropyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The IUPAC name of 8-[[2-[4-[[1-(2-amino-2-oxoethyl)pyrazol-4-yl]methyl]piperazin-1-yl]-5-chloropyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide (CID 53322170) is 8-[[2-[4-[[1-(2-amino-2-oxoethyl)pyrazol-4-yl]methyl]piperazin-1-yl]-5-chloropyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide.
What is the SMILES notation for 8-[[2-[4-[[1-(2-amino-2-oxoethyl)pyrazol-4-yl]methyl]piperazin-1-yl]-5-chloropyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The canonical SMILES for 8-[[2-[4-[[1-(2-amino-2-oxoethyl)pyrazol-4-yl]methyl]piperazin-1-yl]-5-chloropyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide is NC(=O)Cn1cc(CN2CCN(c3cc(C(=O)Nc4ccc5c(c4)-c4c(c(C(N)=O)nn4-c4ccc(F)cc4)CC5)c(Cl)cn3)CC2)cn1.
What is the InChIKey of 8-[[2-[4-[[1-(2-amino-2-oxoethyl)pyrazol-4-yl]methyl]piperazin-1-yl]-5-chloropyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The InChIKey is MRUDFYRAVDNBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32ClFN10O3/c35-28-16-39-30(44-11-9-43(10-12-44)17-20-15-40-45(18-20)19-29(37)47)14-27(28)34(49)41-23-5-1-21-2-8-25-31(33(38)48)42-46(32(25)26(21)13-23)24-6-3-22(36)4-7-24/h1,3-7,13-16,18H,2,8-12,17,19H2,(H2,37,47)(H2,38,48)(H,41,49).
What are the key properties of 8-[[2-[4-[[1-(2-amino-2-oxoethyl)pyrazol-4-yl]methyl]piperazin-1-yl]-5-chloropyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide?
8-[[2-[4-[[1-(2-amino-2-oxoethyl)pyrazol-4-yl]methyl]piperazin-1-yl]-5-chloropyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide has a molecular weight of 683.15 g/mol, XLogP of 3.18, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[2-[4-[[1-(2-amino-2-oxoethyl)pyrazol-4-yl]methyl]piperazin-1-yl]-5-chloropyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide is sourced from PubChem (CID 53322170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).