5-[[(3S)-azepan-3-yl]amino]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C18H22F2N8O — CID 122516636

IUPAC5-[[(3S)-azepan-3-yl]amino]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCn1cc(NC(=O)c2cnn3ccc(N[C@H]4CCCCNC4)nc23)c(C(F)F)n1
InChIInChI=1S/C18H22F2N8O/c1-27-10-13(15(26-27)16(19)20)24-18(29)12-9-22-28-7-5-14(25-17(12)28)23-11-4-2-3-6-21-8-11/h5,7,9-11,16,21H,2-4,6,8H2,1H3,(H,23,25)(H,24,29)/t11-/m0/s1
InChIKeySLNUGKKPUDREHR-NSHDSACASA-N
MW404.43 g/mol
LogP2.21
Rot. Bonds5

About 5-[[(3S)-azepan-3-yl]amino]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

5-[[(3S)-azepan-3-yl]amino]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 122516636) has the molecular formula C18H22F2N8O and a molecular weight of 404.43 g/mol. Its IUPAC name is 5-[[(3S)-azepan-3-yl]amino]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name5-[[(3S)-azepan-3-yl]amino]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID122516636
Molecular FormulaC18H22F2N8O
Molecular Weight404.43 g/mol
Exact Mass404.19
IUPAC Name5-[[(3S)-azepan-3-yl]amino]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCn1cc(NC(=O)c2cnn3ccc(N[C@H]4CCCCNC4)nc23)c(C(F)F)n1
InChIInChI=1S/C18H22F2N8O/c1-27-10-13(15(26-27)16(19)20)24-18(29)12-9-22-28-7-5-14(25-17(12)28)23-11-4-2-3-6-21-8-11/h5,7,9-11,16,21H,2-4,6,8H2,1H3,(H,23,25)(H,24,29)/t11-/m0/s1
InChIKeySLNUGKKPUDREHR-NSHDSACASA-N
XLogP2.21
TPSA101.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

5-(azepan-3-ylamino)-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 122516502
N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-5-[[(3R,5R)-5-fluoropiperidin-3-yl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 122516563
5-(1,4-diazepan-1-yl)-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 122516630
N-[3-(difluoromethyl)-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-5-[[(1R)-2-hydroxycyclohexyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 166733514
N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-5-piperidin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 155274061
N-(2-cyanophenyl)-5-[[(3R)-piperidin-3-yl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 122516555
5-[[(3R,5S)-5-fluoropiperidin-3-yl]amino]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 122516649
5-[[(3R,5R)-5-fluoropiperidin-3-yl]amino]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 122516681
N-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-5-[[(1S,2R)-2-hydroxycyclohexyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 159686135
5-(3-amino-4-fluoropiperidin-1-yl)-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 145153112
5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(3-chloro-1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 134263069
5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(1-methyl-3-pyridin-4-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 122181634

Frequently Asked Questions

What is the IUPAC name of 5-[[(3S)-azepan-3-yl]amino]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 5-[[(3S)-azepan-3-yl]amino]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 122516636) is 5-[[(3S)-azepan-3-yl]amino]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 5-[[(3S)-azepan-3-yl]amino]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 5-[[(3S)-azepan-3-yl]amino]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cn1cc(NC(=O)c2cnn3ccc(N[C@H]4CCCCNC4)nc23)c(C(F)F)n1.
What is the InChIKey of 5-[[(3S)-azepan-3-yl]amino]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is SLNUGKKPUDREHR-NSHDSACASA-N. The full InChI is InChI=1S/C18H22F2N8O/c1-27-10-13(15(26-27)16(19)20)24-18(29)12-9-22-28-7-5-14(25-17(12)28)23-11-4-2-3-6-21-8-11/h5,7,9-11,16,21H,2-4,6,8H2,1H3,(H,23,25)(H,24,29)/t11-/m0/s1.
What are the key properties of 5-[[(3S)-azepan-3-yl]amino]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
5-[[(3S)-azepan-3-yl]amino]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 404.43 g/mol, XLogP of 2.21, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3S)-azepan-3-yl]amino]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 122516636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).