N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-methyl-5-[[(3R)-piperidin-3-yl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C18H22F2N8O — CID 162666339

IUPACN-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-methyl-5-[[(3R)-piperidin-3-yl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1nn2ccc(N[C@@H]3CCCNC3)nc2c1C(=O)Nc1cn(C)nc1C(F)F
InChIInChI=1S/C18H22F2N8O/c1-10-14(18(29)23-12-9-27(2)26-15(12)16(19)20)17-24-13(5-7-28(17)25-10)22-11-4-3-6-21-8-11/h5,7,9,11,16,21H,3-4,6,8H2,1-2H3,(H,22,24)(H,23,29)/t11-/m1/s1
InChIKeyOBMRZYWMSWBXGF-LLVKDONJSA-N
MW404.43 g/mol
LogP2.13
Rot. Bonds5

About N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-methyl-5-[[(3R)-piperidin-3-yl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-methyl-5-[[(3R)-piperidin-3-yl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 162666339) has the molecular formula C18H22F2N8O and a molecular weight of 404.43 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-methyl-5-[[(3R)-piperidin-3-yl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-methyl-5-[[(3R)-piperidin-3-yl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID162666339
Molecular FormulaC18H22F2N8O
Molecular Weight404.43 g/mol
Exact Mass404.19
IUPAC NameN-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-methyl-5-[[(3R)-piperidin-3-yl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1nn2ccc(N[C@@H]3CCCNC3)nc2c1C(=O)Nc1cn(C)nc1C(F)F
InChIInChI=1S/C18H22F2N8O/c1-10-14(18(29)23-12-9-27(2)26-15(12)16(19)20)17-24-13(5-7-28(17)25-10)22-11-4-3-6-21-8-11/h5,7,9,11,16,21H,3-4,6,8H2,1-2H3,(H,22,24)(H,23,29)/t11-/m1/s1
InChIKeyOBMRZYWMSWBXGF-LLVKDONJSA-N
XLogP2.13
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 ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-methyl-5-[[(3R)-piperidin-3-yl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-methyl-5-[[(3R)-piperidin-3-yl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 162666339) is N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-methyl-5-[[(3R)-piperidin-3-yl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-methyl-5-[[(3R)-piperidin-3-yl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-methyl-5-[[(3R)-piperidin-3-yl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1nn2ccc(N[C@@H]3CCCNC3)nc2c1C(=O)Nc1cn(C)nc1C(F)F.
What is the InChIKey of N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-methyl-5-[[(3R)-piperidin-3-yl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is OBMRZYWMSWBXGF-LLVKDONJSA-N. The full InChI is InChI=1S/C18H22F2N8O/c1-10-14(18(29)23-12-9-27(2)26-15(12)16(19)20)17-24-13(5-7-28(17)25-10)22-11-4-3-6-21-8-11/h5,7,9,11,16,21H,3-4,6,8H2,1-2H3,(H,22,24)(H,23,29)/t11-/m1/s1.
What are the key properties of N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-methyl-5-[[(3R)-piperidin-3-yl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-methyl-5-[[(3R)-piperidin-3-yl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 404.43 g/mol, XLogP of 2.13, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-methyl-5-[[(3R)-piperidin-3-yl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 162666339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).