8-[[5-chloro-2-[4-(1H-pyrazol-4-ylmethyl)piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide

C32H29ClFN9O2 — CID 53326096

IUPAC8-[[5-chloro-2-[4-(1H-pyrazol-4-ylmethyl)piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESNC(=O)c1nn(-c2ccc(F)cc2)c2c1CCc1ccc(NC(=O)c3cc(N4CCN(Cc5cn[nH]c5)CC4)ncc3Cl)cc1-2
InChIInChI=1S/C32H29ClFN9O2/c33-27-17-36-28(42-11-9-41(10-12-42)18-19-15-37-38-16-19)14-26(27)32(45)39-22-5-1-20-2-8-24-29(31(35)44)40-43(30(24)25(20)13-22)23-6-3-21(34)4-7-23/h1,3-7,13-17H,2,8-12,18H2,(H2,35,44)(H,37,38)(H,39,45)
InChIKeyBMRYPRODGMJMLQ-UHFFFAOYSA-N
MW626.10 g/mol
LogP4.22
Rot. Bonds7

About 8-[[5-chloro-2-[4-(1H-pyrazol-4-ylmethyl)piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide

8-[[5-chloro-2-[4-(1H-pyrazol-4-ylmethyl)piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide (PubChem CID 53326096) has the molecular formula C32H29ClFN9O2 and a molecular weight of 626.10 g/mol. Its IUPAC name is 8-[[5-chloro-2-[4-(1H-pyrazol-4-ylmethyl)piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide.

Molecular Properties

Compound Name8-[[5-chloro-2-[4-(1H-pyrazol-4-ylmethyl)piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
PubChem CID53326096
Molecular FormulaC32H29ClFN9O2
Molecular Weight626.10 g/mol
Exact Mass625.21
IUPAC Name8-[[5-chloro-2-[4-(1H-pyrazol-4-ylmethyl)piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESNC(=O)c1nn(-c2ccc(F)cc2)c2c1CCc1ccc(NC(=O)c3cc(N4CCN(Cc5cn[nH]c5)CC4)ncc3Cl)cc1-2
InChIInChI=1S/C32H29ClFN9O2/c33-27-17-36-28(42-11-9-41(10-12-42)18-19-15-37-38-16-19)14-26(27)32(45)39-22-5-1-20-2-8-24-29(31(35)44)40-43(30(24)25(20)13-22)23-6-3-21(34)4-7-23/h1,3-7,13-17H,2,8-12,18H2,(H2,35,44)(H,37,38)(H,39,45)
InChIKeyBMRYPRODGMJMLQ-UHFFFAOYSA-N
XLogP4.22
TPSA138.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.10
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-[[5-chloro-2-[4-(1H-pyrazol-4-ylmethyl)piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The IUPAC name of 8-[[5-chloro-2-[4-(1H-pyrazol-4-ylmethyl)piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide (CID 53326096) is 8-[[5-chloro-2-[4-(1H-pyrazol-4-ylmethyl)piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide.
What is the SMILES notation for 8-[[5-chloro-2-[4-(1H-pyrazol-4-ylmethyl)piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The canonical SMILES for 8-[[5-chloro-2-[4-(1H-pyrazol-4-ylmethyl)piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide is NC(=O)c1nn(-c2ccc(F)cc2)c2c1CCc1ccc(NC(=O)c3cc(N4CCN(Cc5cn[nH]c5)CC4)ncc3Cl)cc1-2.
What is the InChIKey of 8-[[5-chloro-2-[4-(1H-pyrazol-4-ylmethyl)piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The InChIKey is BMRYPRODGMJMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClFN9O2/c33-27-17-36-28(42-11-9-41(10-12-42)18-19-15-37-38-16-19)14-26(27)32(45)39-22-5-1-20-2-8-24-29(31(35)44)40-43(30(24)25(20)13-22)23-6-3-21(34)4-7-23/h1,3-7,13-17H,2,8-12,18H2,(H2,35,44)(H,37,38)(H,39,45).
What are the key properties of 8-[[5-chloro-2-[4-(1H-pyrazol-4-ylmethyl)piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide?
8-[[5-chloro-2-[4-(1H-pyrazol-4-ylmethyl)piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide has a molecular weight of 626.10 g/mol, XLogP of 4.22, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[5-chloro-2-[4-(1H-pyrazol-4-ylmethyl)piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide is sourced from PubChem (CID 53326096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).