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

C18H19F2N5O2 — CID 59733389

IUPACN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-[(2,6-difluorobenzoyl)amino]-1H-pyrazole-5-carboxamide
SMILESO=C(N[C@@H]1CN2CCC1CC2)c1[nH]ncc1NC(=O)c1c(F)cccc1F
InChIInChI=1S/C18H19F2N5O2/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/h1-3,8,10,14H,4-7,9H2,(H,21,24)(H,22,26)(H,23,27)/t14-/m1/s1
InChIKeyJSANIRFNMSKJKD-CQSZACIVSA-N
MW375.38 g/mol
LogP1.76
Rot. Bonds4

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

N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-[(2,6-difluorobenzoyl)amino]-1H-pyrazole-5-carboxamide (PubChem CID 59733389) has the molecular formula C18H19F2N5O2 and a molecular weight of 375.38 g/mol. Its IUPAC name is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-[(2,6-difluorobenzoyl)amino]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-[(2,6-difluorobenzoyl)amino]-1H-pyrazole-5-carboxamide
PubChem CID59733389
Molecular FormulaC18H19F2N5O2
Molecular Weight375.38 g/mol
Exact Mass375.15
IUPAC NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-[(2,6-difluorobenzoyl)amino]-1H-pyrazole-5-carboxamide
SMILESO=C(N[C@@H]1CN2CCC1CC2)c1[nH]ncc1NC(=O)c1c(F)cccc1F
InChIInChI=1S/C18H19F2N5O2/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/h1-3,8,10,14H,4-7,9H2,(H,21,24)(H,22,26)(H,23,27)/t14-/m1/s1
InChIKeyJSANIRFNMSKJKD-CQSZACIVSA-N
XLogP1.76
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-[(2,6-difluorobenzoyl)amino]-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-[(2,6-difluorobenzoyl)amino]-1H-pyrazole-5-carboxamide (CID 59733389) is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-[(2,6-difluorobenzoyl)amino]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-[(2,6-difluorobenzoyl)amino]-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-[(2,6-difluorobenzoyl)amino]-1H-pyrazole-5-carboxamide is O=C(N[C@@H]1CN2CCC1CC2)c1[nH]ncc1NC(=O)c1c(F)cccc1F.
What is the InChIKey of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-[(2,6-difluorobenzoyl)amino]-1H-pyrazole-5-carboxamide?
The InChIKey is JSANIRFNMSKJKD-CQSZACIVSA-N. The full InChI is InChI=1S/C18H19F2N5O2/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/h1-3,8,10,14H,4-7,9H2,(H,21,24)(H,22,26)(H,23,27)/t14-/m1/s1.
What are the key properties of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-[(2,6-difluorobenzoyl)amino]-1H-pyrazole-5-carboxamide?
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-[(2,6-difluorobenzoyl)amino]-1H-pyrazole-5-carboxamide has a molecular weight of 375.38 g/mol, XLogP of 1.76, 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-[(2,6-difluorobenzoyl)amino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 59733389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).