[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3-difluoro-5-hydroxycyclohexyl)methanone

C23H32F2N6O2 — CID 140826084

IUPAC[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3-difluoro-5-hydroxycyclohexyl)methanone
SMILESCc1cn2nc([C@@H]3CCCCN3C(=O)C3CC(O)CC(F)C3F)cc2nc1N1CC[C@H](N)C1
InChIInChI=1S/C23H32F2N6O2/c1-13-11-31-20(27-22(13)29-7-5-14(26)12-29)10-18(28-31)19-4-2-3-6-30(19)23(33)16-8-15(32)9-17(24)21(16)25/h10-11,14-17,19,21,32H,2-9,12,26H2,1H3/t14-,15?,16?,17?,19-,21?/m0/s1
InChIKeyWLQHECQSJPPMPW-PARXFBHLSA-N
MW462.55 g/mol
LogP2.08
Rot. Bonds3

About [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3-difluoro-5-hydroxycyclohexyl)methanone

[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3-difluoro-5-hydroxycyclohexyl)methanone (PubChem CID 140826084) has the molecular formula C23H32F2N6O2 and a molecular weight of 462.55 g/mol. Its IUPAC name is [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3-difluoro-5-hydroxycyclohexyl)methanone.

Molecular Properties

Compound Name[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3-difluoro-5-hydroxycyclohexyl)methanone
PubChem CID140826084
Molecular FormulaC23H32F2N6O2
Molecular Weight462.55 g/mol
Exact Mass462.26
IUPAC Name[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3-difluoro-5-hydroxycyclohexyl)methanone
SMILESCc1cn2nc([C@@H]3CCCCN3C(=O)C3CC(O)CC(F)C3F)cc2nc1N1CC[C@H](N)C1
InChIInChI=1S/C23H32F2N6O2/c1-13-11-31-20(27-22(13)29-7-5-14(26)12-29)10-18(28-31)19-4-2-3-6-30(19)23(33)16-8-15(32)9-17(24)21(16)25/h10-11,14-17,19,21,32H,2-9,12,26H2,1H3/t14-,15?,16?,17?,19-,21?/m0/s1
InChIKeyWLQHECQSJPPMPW-PARXFBHLSA-N
XLogP2.08
TPSA99.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[(2S)-2-[5-[(3R,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,4-difluorophenyl)methanone
CID 89660243
[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl)methanone
CID 89660283
2-amino-1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-5,5,5-trifluoro-4-(methylamino)pentan-1-one
CID 89688000
3-amino-1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-4,4,4-trifluoro-2-(methylaminomethyl)butan-1-one
CID 89688032
[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[5-methyl-2-(trifluoromethyl)oxolan-3-yl]methanone
CID 89688035
2-amino-1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-4-(2,2-difluoroethylamino)pentan-1-one
CID 90196659
N-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-ethyl-4-hydroxyhexanamide
CID 91310481
[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[3-methyl-6-(trifluoromethyl)oxadiazinan-5-yl]methanone
CID 118913308
[2-[5-(3-Aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[4,6-diethyl-1-methyl-3-(2,2,2-trifluoroethanimidoyl)piperidin-3-yl]methanone
CID 123202638
2-(Difluoromethylimino)-4-imino-1-[2-(6-methyl-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]pentan-1-one
CID 123671662
[2-[5-(3-Aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[5-methyl-2-propyl-7-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-1-yl]methanone
CID 123942453
1-[2-[5-(3-Aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-9-ethyl-3,5-difluoro-2,9-dimethyldodecan-1-one
CID 124026354

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3-difluoro-5-hydroxycyclohexyl)methanone?
The IUPAC name of [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3-difluoro-5-hydroxycyclohexyl)methanone (CID 140826084) is [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3-difluoro-5-hydroxycyclohexyl)methanone.
What is the SMILES notation for [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3-difluoro-5-hydroxycyclohexyl)methanone?
The canonical SMILES for [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3-difluoro-5-hydroxycyclohexyl)methanone is Cc1cn2nc([C@@H]3CCCCN3C(=O)C3CC(O)CC(F)C3F)cc2nc1N1CC[C@H](N)C1.
What is the InChIKey of [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3-difluoro-5-hydroxycyclohexyl)methanone?
The InChIKey is WLQHECQSJPPMPW-PARXFBHLSA-N. The full InChI is InChI=1S/C23H32F2N6O2/c1-13-11-31-20(27-22(13)29-7-5-14(26)12-29)10-18(28-31)19-4-2-3-6-30(19)23(33)16-8-15(32)9-17(24)21(16)25/h10-11,14-17,19,21,32H,2-9,12,26H2,1H3/t14-,15?,16?,17?,19-,21?/m0/s1.
What are the key properties of [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3-difluoro-5-hydroxycyclohexyl)methanone?
[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3-difluoro-5-hydroxycyclohexyl)methanone has a molecular weight of 462.55 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3-difluoro-5-hydroxycyclohexyl)methanone is sourced from PubChem (CID 140826084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).