5-chloro-N-[(3R)-4-(3-fluorocyclopentyl)piperidin-3-yl]-4-(1-methyl-4-propan-2-ylpyrazol-5-yl)pyrimidine-2-carboxamide

C22H30ClFN6O — CID 129047672

IUPAC5-chloro-N-[(3R)-4-(3-fluorocyclopentyl)piperidin-3-yl]-4-(1-methyl-4-propan-2-ylpyrazol-5-yl)pyrimidine-2-carboxamide
SMILESCC(C)c1cnn(C)c1-c1nc(C(=O)N[C@H]2CNCCC2C2CCC(F)C2)ncc1Cl
InChIInChI=1S/C22H30ClFN6O/c1-12(2)16-9-27-30(3)20(16)19-17(23)10-26-21(29-19)22(31)28-18-11-25-7-6-15(18)13-4-5-14(24)8-13/h9-10,12-15,18,25H,4-8,11H2,1-3H3,(H,28,31)/t13?,14?,15?,18-/m0/s1
InChIKeyPCOOUWKZVCZCIU-VLVBFLKRSA-N
MW448.97 g/mol
LogP3.50
Rot. Bonds5

About 5-chloro-N-[(3R)-4-(3-fluorocyclopentyl)piperidin-3-yl]-4-(1-methyl-4-propan-2-ylpyrazol-5-yl)pyrimidine-2-carboxamide

5-chloro-N-[(3R)-4-(3-fluorocyclopentyl)piperidin-3-yl]-4-(1-methyl-4-propan-2-ylpyrazol-5-yl)pyrimidine-2-carboxamide (PubChem CID 129047672) has the molecular formula C22H30ClFN6O and a molecular weight of 448.97 g/mol. Its IUPAC name is 5-chloro-N-[(3R)-4-(3-fluorocyclopentyl)piperidin-3-yl]-4-(1-methyl-4-propan-2-ylpyrazol-5-yl)pyrimidine-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(3R)-4-(3-fluorocyclopentyl)piperidin-3-yl]-4-(1-methyl-4-propan-2-ylpyrazol-5-yl)pyrimidine-2-carboxamide
PubChem CID129047672
Molecular FormulaC22H30ClFN6O
Molecular Weight448.97 g/mol
Exact Mass448.22
IUPAC Name5-chloro-N-[(3R)-4-(3-fluorocyclopentyl)piperidin-3-yl]-4-(1-methyl-4-propan-2-ylpyrazol-5-yl)pyrimidine-2-carboxamide
SMILESCC(C)c1cnn(C)c1-c1nc(C(=O)N[C@H]2CNCCC2C2CCC(F)C2)ncc1Cl
InChIInChI=1S/C22H30ClFN6O/c1-12(2)16-9-27-30(3)20(16)19-17(23)10-26-21(29-19)22(31)28-18-11-25-7-6-15(18)13-4-5-14(24)8-13/h9-10,12-15,18,25H,4-8,11H2,1-3H3,(H,28,31)/t13?,14?,15?,18-/m0/s1
InChIKeyPCOOUWKZVCZCIU-VLVBFLKRSA-N
XLogP3.50
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.97
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-chloro-1-methylpyrazol-5-yl)-5-ethyl-N-[(3R)-4-(3-fluorocyclopentyl)piperidin-3-yl]-1-methylpyrrole-2-carboxamide
CID 129047706
5-(4-bromo-1-methylpyrazol-5-yl)-6-methyl-N-[(3R,4R)-4-piperidin-3-ylpiperidin-3-yl]pyridine-2-carboxamide
CID 118408835
5-chloro-1-methyl-N-piperidin-3-ylpyrazole-4-carboxamide
CID 115044845
4-chloro-5-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]pyridine-2-carboxamide
CID 118408901
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-4-fluoropyrimidine-2-carboxamide
CID 22243283
5-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]pyridine-2-carboxamide
CID 155534728
5-chloro-N-piperidin-4-yl-2-propan-2-ylpyrimidine-4-carboxamide;hydrochloride
CID 119386084
N-[(3R,4R)-4-(5-chlorocyclohexen-1-yl)piperidin-3-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-4-methylpyridine-2-carboxamide
CID 129047674
4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]benzamide;hydrochloride
CID 155548161
4-(4-bromo-1-methylpyrazol-5-yl)-3-chloro-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]benzamide
CID 155567065
N-(2-azabicyclo[2.2.1]heptan-6-yl)-5-chloro-4-(trifluoromethyl)pyrimidine-2-carboxamide
CID 22243405
6-methyl-1-propan-2-yl-N-pyrrolidin-3-ylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 119449551

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(3R)-4-(3-fluorocyclopentyl)piperidin-3-yl]-4-(1-methyl-4-propan-2-ylpyrazol-5-yl)pyrimidine-2-carboxamide?
The IUPAC name of 5-chloro-N-[(3R)-4-(3-fluorocyclopentyl)piperidin-3-yl]-4-(1-methyl-4-propan-2-ylpyrazol-5-yl)pyrimidine-2-carboxamide (CID 129047672) is 5-chloro-N-[(3R)-4-(3-fluorocyclopentyl)piperidin-3-yl]-4-(1-methyl-4-propan-2-ylpyrazol-5-yl)pyrimidine-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[(3R)-4-(3-fluorocyclopentyl)piperidin-3-yl]-4-(1-methyl-4-propan-2-ylpyrazol-5-yl)pyrimidine-2-carboxamide?
The canonical SMILES for 5-chloro-N-[(3R)-4-(3-fluorocyclopentyl)piperidin-3-yl]-4-(1-methyl-4-propan-2-ylpyrazol-5-yl)pyrimidine-2-carboxamide is CC(C)c1cnn(C)c1-c1nc(C(=O)N[C@H]2CNCCC2C2CCC(F)C2)ncc1Cl.
What is the InChIKey of 5-chloro-N-[(3R)-4-(3-fluorocyclopentyl)piperidin-3-yl]-4-(1-methyl-4-propan-2-ylpyrazol-5-yl)pyrimidine-2-carboxamide?
The InChIKey is PCOOUWKZVCZCIU-VLVBFLKRSA-N. The full InChI is InChI=1S/C22H30ClFN6O/c1-12(2)16-9-27-30(3)20(16)19-17(23)10-26-21(29-19)22(31)28-18-11-25-7-6-15(18)13-4-5-14(24)8-13/h9-10,12-15,18,25H,4-8,11H2,1-3H3,(H,28,31)/t13?,14?,15?,18-/m0/s1.
What are the key properties of 5-chloro-N-[(3R)-4-(3-fluorocyclopentyl)piperidin-3-yl]-4-(1-methyl-4-propan-2-ylpyrazol-5-yl)pyrimidine-2-carboxamide?
5-chloro-N-[(3R)-4-(3-fluorocyclopentyl)piperidin-3-yl]-4-(1-methyl-4-propan-2-ylpyrazol-5-yl)pyrimidine-2-carboxamide has a molecular weight of 448.97 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(3R)-4-(3-fluorocyclopentyl)piperidin-3-yl]-4-(1-methyl-4-propan-2-ylpyrazol-5-yl)pyrimidine-2-carboxamide is sourced from PubChem (CID 129047672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).