formic acid;(1S,2S,4R)-2-(3-methylbutyl)-7-(2-methylpyrimidin-4-yl)-N-[2-(1H-pyrazol-5-yl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide

C23H34N6O3 — CID 171713129

IUPACformic acid;(1S,2S,4R)-2-(3-methylbutyl)-7-(2-methylpyrimidin-4-yl)-N-[2-(1H-pyrazol-5-yl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESCc1nccc(N2[C@@H]3CC[C@H]2[C@@](CCC(C)C)(C(=O)NCCc2ccn[nH]2)C3)n1.O=CO
InChIInChI=1S/C22H32N6O.CH2O2/c1-15(2)6-10-22(21(29)24-11-7-17-8-13-25-27-17)14-18-4-5-19(22)28(18)20-9-12-23-16(3)26-20;2-1-3/h8-9,12-13,15,18-19H,4-7,10-11,14H2,1-3H3,(H,24,29)(H,25,27);1H,(H,2,3)/t18-,19+,22+;/m1./s1
InChIKeyHIUCBSKYEDNPBT-VODWKBETSA-N
MW442.56 g/mol
LogP2.73
Rot. Bonds8

About formic acid;(1S,2S,4R)-2-(3-methylbutyl)-7-(2-methylpyrimidin-4-yl)-N-[2-(1H-pyrazol-5-yl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide

formic acid;(1S,2S,4R)-2-(3-methylbutyl)-7-(2-methylpyrimidin-4-yl)-N-[2-(1H-pyrazol-5-yl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 171713129) has the molecular formula C23H34N6O3 and a molecular weight of 442.56 g/mol. Its IUPAC name is formic acid;(1S,2S,4R)-2-(3-methylbutyl)-7-(2-methylpyrimidin-4-yl)-N-[2-(1H-pyrazol-5-yl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Nameformic acid;(1S,2S,4R)-2-(3-methylbutyl)-7-(2-methylpyrimidin-4-yl)-N-[2-(1H-pyrazol-5-yl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID171713129
Molecular FormulaC23H34N6O3
Molecular Weight442.56 g/mol
Exact Mass442.27
IUPAC Nameformic acid;(1S,2S,4R)-2-(3-methylbutyl)-7-(2-methylpyrimidin-4-yl)-N-[2-(1H-pyrazol-5-yl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESCc1nccc(N2[C@@H]3CC[C@H]2[C@@](CCC(C)C)(C(=O)NCCc2ccn[nH]2)C3)n1.O=CO
InChIInChI=1S/C22H32N6O.CH2O2/c1-15(2)6-10-22(21(29)24-11-7-17-8-13-25-27-17)14-18-4-5-19(22)28(18)20-9-12-23-16(3)26-20;2-1-3/h8-9,12-13,15,18-19H,4-7,10-11,14H2,1-3H3,(H,24,29)(H,25,27);1H,(H,2,3)/t18-,19+,22+;/m1./s1
InChIKeyHIUCBSKYEDNPBT-VODWKBETSA-N
XLogP2.73
TPSA124.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze formic acid;(1S,2S,4R)-2-(3-methylbutyl)-7-(2-methylpyrimidin-4-yl)-N-[2-(1H-pyrazol-5-yl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide with MolForge

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Related Compounds

3-[3-[[2-[(4-aminocyclohexyl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1,4,4-trimethylpyrrolidin-2-one
CID 122182491
2-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-methyl-2-azabicyclo[2.1.1]hexane-4-carboxamide
CID 172347314
(1R,2R,4S)-2-ethyl-7-[[2-(ethylamino)pyrimidin-5-yl]methyl]-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 155491651
(1R,2R,4S)-2-benzyl-7-[(1-methylimidazol-2-yl)methyl]-N-(1H-pyrazol-5-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide;formic acid
CID 155940918
3-[3-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-2-iminopropyl]-1-methylpyrrolidin-2-one
CID 163629611
rel-(1S,2S,4R)-7-[(2,6-dimethyl-4-pyrimidinyl)carbonyl]-2-(3-methylbutyl)-N-(1H-pyrazol-3-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 169412945
rel-(1S,2S,4R)-2-(3-methylbutyl)-7-(2-methyl-4-pyrimidinyl)-N-[2-(1H-pyrazol-3-yl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide formate
CID 170512587
(2S,8aS)-2-[(4-aminopyrimidin-2-yl)amino]-N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-2,3,5,6,7,8-hexahydro-1H-indolizine-8a-carboxamide;formic acid
CID 171321716
(1S,2S,4R)-7-(2,6-dimethylpyrimidine-4-carbonyl)-2-(3-methylbutyl)-N-(1H-pyrazol-5-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide;formic acid
CID 171338889

Frequently Asked Questions

What is the IUPAC name of formic acid;(1S,2S,4R)-2-(3-methylbutyl)-7-(2-methylpyrimidin-4-yl)-N-[2-(1H-pyrazol-5-yl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of formic acid;(1S,2S,4R)-2-(3-methylbutyl)-7-(2-methylpyrimidin-4-yl)-N-[2-(1H-pyrazol-5-yl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide (CID 171713129) is formic acid;(1S,2S,4R)-2-(3-methylbutyl)-7-(2-methylpyrimidin-4-yl)-N-[2-(1H-pyrazol-5-yl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for formic acid;(1S,2S,4R)-2-(3-methylbutyl)-7-(2-methylpyrimidin-4-yl)-N-[2-(1H-pyrazol-5-yl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for formic acid;(1S,2S,4R)-2-(3-methylbutyl)-7-(2-methylpyrimidin-4-yl)-N-[2-(1H-pyrazol-5-yl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide is Cc1nccc(N2[C@@H]3CC[C@H]2[C@@](CCC(C)C)(C(=O)NCCc2ccn[nH]2)C3)n1.O=CO.
What is the InChIKey of formic acid;(1S,2S,4R)-2-(3-methylbutyl)-7-(2-methylpyrimidin-4-yl)-N-[2-(1H-pyrazol-5-yl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is HIUCBSKYEDNPBT-VODWKBETSA-N. The full InChI is InChI=1S/C22H32N6O.CH2O2/c1-15(2)6-10-22(21(29)24-11-7-17-8-13-25-27-17)14-18-4-5-19(22)28(18)20-9-12-23-16(3)26-20;2-1-3/h8-9,12-13,15,18-19H,4-7,10-11,14H2,1-3H3,(H,24,29)(H,25,27);1H,(H,2,3)/t18-,19+,22+;/m1./s1.
What are the key properties of formic acid;(1S,2S,4R)-2-(3-methylbutyl)-7-(2-methylpyrimidin-4-yl)-N-[2-(1H-pyrazol-5-yl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide?
formic acid;(1S,2S,4R)-2-(3-methylbutyl)-7-(2-methylpyrimidin-4-yl)-N-[2-(1H-pyrazol-5-yl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 442.56 g/mol, XLogP of 2.73, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;(1S,2S,4R)-2-(3-methylbutyl)-7-(2-methylpyrimidin-4-yl)-N-[2-(1H-pyrazol-5-yl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 171713129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).