N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-[[(6R)-2,6-difluorocyclohexanecarbonyl]amino]-1H-pyrazole-5-carboxamide

C18H25F2N5O2 — CID 143263562

IUPACN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-[[(6R)-2,6-difluorocyclohexanecarbonyl]amino]-1H-pyrazole-5-carboxamide
SMILESO=C(N[C@@H]1CN2CCC1CC2)c1[nH]ncc1NC(=O)C1C(F)CCC[C@H]1F
InChIInChI=1S/C18H25F2N5O2/c19-11-2-1-3-12(20)15(11)17(26)22-13-8-21-24-16(13)18(27)23-14-9-25-6-4-10(14)5-7-25/h8,10-12,14-15H,1-7,9H2,(H,21,24)(H,22,26)(H,23,27)/t11-,12?,14-,15?/m1/s1
InChIKeyCTHKIXRKYUXPIC-CDMIUOQYSA-N
MW381.43 g/mol
LogP1.65
Rot. Bonds4

About N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-[[(6R)-2,6-difluorocyclohexanecarbonyl]amino]-1H-pyrazole-5-carboxamide

N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-[[(6R)-2,6-difluorocyclohexanecarbonyl]amino]-1H-pyrazole-5-carboxamide (PubChem CID 143263562) has the molecular formula C18H25F2N5O2 and a molecular weight of 381.43 g/mol. Its IUPAC name is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-[[(6R)-2,6-difluorocyclohexanecarbonyl]amino]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-[[(6R)-2,6-difluorocyclohexanecarbonyl]amino]-1H-pyrazole-5-carboxamide
PubChem CID143263562
Molecular FormulaC18H25F2N5O2
Molecular Weight381.43 g/mol
Exact Mass381.20
IUPAC NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-[[(6R)-2,6-difluorocyclohexanecarbonyl]amino]-1H-pyrazole-5-carboxamide
SMILESO=C(N[C@@H]1CN2CCC1CC2)c1[nH]ncc1NC(=O)C1C(F)CCC[C@H]1F
InChIInChI=1S/C18H25F2N5O2/c19-11-2-1-3-12(20)15(11)17(26)22-13-8-21-24-16(13)18(27)23-14-9-25-6-4-10(14)5-7-25/h8,10-12,14-15H,1-7,9H2,(H,21,24)(H,22,26)(H,23,27)/t11-,12?,14-,15?/m1/s1
InChIKeyCTHKIXRKYUXPIC-CDMIUOQYSA-N
XLogP1.65
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-[[(6R)-2,6-difluorocyclohexanecarbonyl]amino]-1H-pyrazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 118714250
CID 118714250
CID 59733389
CID 59733389
CID 59733539
CID 59733539
CID 70819825
CID 70819825
CID 142995075
CID 142995075
CID 143263689
CID 143263689
CID 143263713
CID 143263713
CID 143263765
CID 143263765
CID 143263577
CID 143263577
CID 59733404
CID 59733404
CID 68990429
CID 68990429
CID 69378387
CID 69378387

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-[[(6R)-2,6-difluorocyclohexanecarbonyl]amino]-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-[[(6R)-2,6-difluorocyclohexanecarbonyl]amino]-1H-pyrazole-5-carboxamide (CID 143263562) is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-[[(6R)-2,6-difluorocyclohexanecarbonyl]amino]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-[[(6R)-2,6-difluorocyclohexanecarbonyl]amino]-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-[[(6R)-2,6-difluorocyclohexanecarbonyl]amino]-1H-pyrazole-5-carboxamide is O=C(N[C@@H]1CN2CCC1CC2)c1[nH]ncc1NC(=O)C1C(F)CCC[C@H]1F.
What is the InChIKey of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-[[(6R)-2,6-difluorocyclohexanecarbonyl]amino]-1H-pyrazole-5-carboxamide?
The InChIKey is CTHKIXRKYUXPIC-CDMIUOQYSA-N. The full InChI is InChI=1S/C18H25F2N5O2/c19-11-2-1-3-12(20)15(11)17(26)22-13-8-21-24-16(13)18(27)23-14-9-25-6-4-10(14)5-7-25/h8,10-12,14-15H,1-7,9H2,(H,21,24)(H,22,26)(H,23,27)/t11-,12?,14-,15?/m1/s1.
What are the key properties of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-[[(6R)-2,6-difluorocyclohexanecarbonyl]amino]-1H-pyrazole-5-carboxamide?
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-[[(6R)-2,6-difluorocyclohexanecarbonyl]amino]-1H-pyrazole-5-carboxamide has a molecular weight of 381.43 g/mol, XLogP of 1.65, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-[[(6R)-2,6-difluorocyclohexanecarbonyl]amino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 143263562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).