N-[5-[4-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide

C29H31FN10O — CID 136945322

IUPACN-[5-[4-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide
SMILESCN1CCN(c2nccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(NC(=O)C7CCCCC7)c6)c(F)c45)nc23)CC1
InChIInChI=1S/C29H31FN10O/c1-39-9-11-40(12-10-39)28-24-21(7-8-32-28)35-27(36-24)25-22-23(30)20(16-33-26(22)38-37-25)18-13-19(15-31-14-18)34-29(41)17-5-3-2-4-6-17/h7-8,13-17H,2-6,9-12H2,1H3,(H,34,41)(H,35,36)(H,33,37,38)
InChIKeyNZZCCSHPKNWCIM-UHFFFAOYSA-N
MW554.63 g/mol
LogP4.37
Rot. Bonds5

About N-[5-[4-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide

N-[5-[4-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide (PubChem CID 136945322) has the molecular formula C29H31FN10O and a molecular weight of 554.63 g/mol. Its IUPAC name is N-[5-[4-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[5-[4-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide
PubChem CID136945322
Molecular FormulaC29H31FN10O
Molecular Weight554.63 g/mol
Exact Mass554.27
IUPAC NameN-[5-[4-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide
SMILESCN1CCN(c2nccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(NC(=O)C7CCCCC7)c6)c(F)c45)nc23)CC1
InChIInChI=1S/C29H31FN10O/c1-39-9-11-40(12-10-39)28-24-21(7-8-32-28)35-27(36-24)25-22-23(30)20(16-33-26(22)38-37-25)18-13-19(15-31-14-18)34-29(41)17-5-3-2-4-6-17/h7-8,13-17H,2-6,9-12H2,1H3,(H,34,41)(H,35,36)(H,33,37,38)
InChIKeyNZZCCSHPKNWCIM-UHFFFAOYSA-N
XLogP4.37
TPSA131.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.63
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[5-[4-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide?
The IUPAC name of N-[5-[4-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide (CID 136945322) is N-[5-[4-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[5-[4-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide?
The canonical SMILES for N-[5-[4-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide is CN1CCN(c2nccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(NC(=O)C7CCCCC7)c6)c(F)c45)nc23)CC1.
What is the InChIKey of N-[5-[4-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide?
The InChIKey is NZZCCSHPKNWCIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN10O/c1-39-9-11-40(12-10-39)28-24-21(7-8-32-28)35-27(36-24)25-22-23(30)20(16-33-26(22)38-37-25)18-13-19(15-31-14-18)34-29(41)17-5-3-2-4-6-17/h7-8,13-17H,2-6,9-12H2,1H3,(H,34,41)(H,35,36)(H,33,37,38).
What are the key properties of N-[5-[4-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide?
N-[5-[4-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide has a molecular weight of 554.63 g/mol, XLogP of 4.37, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide is sourced from PubChem (CID 136945322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).