2-amino-3a-cyclohexyl-6-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]-2,3,4,5,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide

C31H53F2N9O3 — CID 123449670

IUPAC2-amino-3a-cyclohexyl-6-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]-2,3,4,5,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESNC1NN2CC(F)CNC2(C2CCCCC2)C1C(=O)NC1CNCC(F)C1N1CCC(C(=O)N2CCN(C3COC3)CC2)CC1
InChIInChI=1S/C31H53F2N9O3/c32-22-14-36-31(21-4-2-1-3-5-21)26(28(34)38-42(31)17-22)29(43)37-25-16-35-15-24(33)27(25)40-8-6-20(7-9-40)30(44)41-12-10-39(11-13-41)23-18-45-19-23/h20-28,35-36,38H,1-19,34H2,(H,37,43)
InChIKeyNYCBAHOWKUPZFX-UHFFFAOYSA-N
MW637.82 g/mol
LogP-1.02
Rot. Bonds6

About 2-amino-3a-cyclohexyl-6-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]-2,3,4,5,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-3a-cyclohexyl-6-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]-2,3,4,5,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 123449670) has the molecular formula C31H53F2N9O3 and a molecular weight of 637.82 g/mol. Its IUPAC name is 2-amino-3a-cyclohexyl-6-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]-2,3,4,5,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-amino-3a-cyclohexyl-6-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]-2,3,4,5,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID123449670
Molecular FormulaC31H53F2N9O3
Molecular Weight637.82 g/mol
Exact Mass637.42
IUPAC Name2-amino-3a-cyclohexyl-6-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]-2,3,4,5,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESNC1NN2CC(F)CNC2(C2CCCCC2)C1C(=O)NC1CNCC(F)C1N1CCC(C(=O)N2CCN(C3COC3)CC2)CC1
InChIInChI=1S/C31H53F2N9O3/c32-22-14-36-31(21-4-2-1-3-5-21)26(28(34)38-42(31)17-22)29(43)37-25-16-35-15-24(33)27(25)40-8-6-20(7-9-40)30(44)41-12-10-39(11-13-41)23-18-45-19-23/h20-28,35-36,38H,1-19,34H2,(H,37,43)
InChIKeyNYCBAHOWKUPZFX-UHFFFAOYSA-N
XLogP-1.02
TPSA130.47 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.82
LogP ≤ 5-1.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 2-amino-3a-cyclohexyl-6-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]-2,3,4,5,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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Related Compounds

2-amino-7-cyclohexyl-6-fluoro-N-[5-fluoro-4-[4-(4-methyl-4,7-diazaspiro[2.5]octane-7-carbonyl)piperidin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 123368489
2-amino-5-cyclohexyl-N-[4-[4-[3-(dimethylamino)propylcarbamoyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 138645679
2-amino-7-cyclohexyl-6-fluoro-N-[5-fluoro-4-[4-[3-(methylamino)azetidine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 138645685
2-amino-6-fluoro-N-[5-fluoro-4-[4-(oxetan-3-ylcarbamoyl)piperidin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 140643733
2-amino-N-[4-[6-[4-(azetidin-1-yl)piperidine-1-carbonyl]piperidin-3-yl]piperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 140643764
2-amino-6-fluoro-N-[5-fluoro-4-[4-[4-(3-methyloxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 140643790
2-amino-6-fluoro-N-[4-[2-methyl-6-(4-methylpiperazine-1-carbonyl)piperidin-3-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 140643797
2-amino-6-fluoro-N-[5-fluoro-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 140643807
2-amino-6-fluoro-N-[4-[1-(oxetan-3-yl)piperidin-4-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 140643821
2-amino-6-fluoro-N-[5-fluoro-4-[4-[2-methoxyethyl(methyl)carbamoyl]piperidin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 140643822
2-amino-6-fluoro-N-[4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 140643833
2-amino-6-fluoro-N-[5-fluoro-4-[1-(oxetan-3-yl)piperidin-4-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 140643835

Frequently Asked Questions

What is the IUPAC name of 2-amino-3a-cyclohexyl-6-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]-2,3,4,5,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-amino-3a-cyclohexyl-6-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]-2,3,4,5,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 123449670) is 2-amino-3a-cyclohexyl-6-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]-2,3,4,5,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-amino-3a-cyclohexyl-6-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]-2,3,4,5,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-amino-3a-cyclohexyl-6-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]-2,3,4,5,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide is NC1NN2CC(F)CNC2(C2CCCCC2)C1C(=O)NC1CNCC(F)C1N1CCC(C(=O)N2CCN(C3COC3)CC2)CC1.
What is the InChIKey of 2-amino-3a-cyclohexyl-6-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]-2,3,4,5,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is NYCBAHOWKUPZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H53F2N9O3/c32-22-14-36-31(21-4-2-1-3-5-21)26(28(34)38-42(31)17-22)29(43)37-25-16-35-15-24(33)27(25)40-8-6-20(7-9-40)30(44)41-12-10-39(11-13-41)23-18-45-19-23/h20-28,35-36,38H,1-19,34H2,(H,37,43).
What are the key properties of 2-amino-3a-cyclohexyl-6-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]-2,3,4,5,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-3a-cyclohexyl-6-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]-2,3,4,5,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 637.82 g/mol, XLogP of -1.02, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3a-cyclohexyl-6-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]-2,3,4,5,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 123449670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).