N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-3-fluoro-4-(2-fluorophenoxy)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide

C24H25F4N5O2 — CID 170690081

IUPACN-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-3-fluoro-4-(2-fluorophenoxy)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide
SMILESNC[C@@H]1CCCN(c2c(NC(=O)c3ccn(CC(F)F)n3)ccc(Oc3ccccc3F)c2F)C1
InChIInChI=1S/C24H25F4N5O2/c25-16-5-1-2-6-19(16)35-20-8-7-17(23(22(20)28)32-10-3-4-15(12-29)13-32)30-24(34)18-9-11-33(31-18)14-21(26)27/h1-2,5-9,11,15,21H,3-4,10,12-14,29H2,(H,30,34)/t15-/m0/s1
InChIKeyZAORBDPIECNELC-HNNXBMFYSA-N
MW491.49 g/mol
LogP4.65
Rot. Bonds8

About N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-3-fluoro-4-(2-fluorophenoxy)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide

N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-3-fluoro-4-(2-fluorophenoxy)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide (PubChem CID 170690081) has the molecular formula C24H25F4N5O2 and a molecular weight of 491.49 g/mol. Its IUPAC name is N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-3-fluoro-4-(2-fluorophenoxy)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-3-fluoro-4-(2-fluorophenoxy)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide
PubChem CID170690081
Molecular FormulaC24H25F4N5O2
Molecular Weight491.49 g/mol
Exact Mass491.19
IUPAC NameN-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-3-fluoro-4-(2-fluorophenoxy)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide
SMILESNC[C@@H]1CCCN(c2c(NC(=O)c3ccn(CC(F)F)n3)ccc(Oc3ccccc3F)c2F)C1
InChIInChI=1S/C24H25F4N5O2/c25-16-5-1-2-6-19(16)35-20-8-7-17(23(22(20)28)32-10-3-4-15(12-29)13-32)30-24(34)18-9-11-33(31-18)14-21(26)27/h1-2,5-9,11,15,21H,3-4,10,12-14,29H2,(H,30,34)/t15-/m0/s1
InChIKeyZAORBDPIECNELC-HNNXBMFYSA-N
XLogP4.65
TPSA85.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.49
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(difluoromethoxy)phenyl]-N-[4-[(2R)-morpholin-2-yl]phenyl]pyrazole-3-carboxamide
CID 71087333
1-(2-(pyridin-4-yl)ethyl)-N-(3-(trifluoromethoxy)phenyl)-1H-pyrazole-5-carboxamide
CID 44431900
N-(4-(chlorodifluoromethoxy)phenyl)-1-(2-(pyridin-4-yl)ethyl)-1H-pyrazole-5-carboxamide
CID 44431901
1-methyl-4-(pyridin-4-ylmethylamino)-N-(3-(trifluoromethoxy)phenyl)-1H-pyrazole-5-carboxamide
CID 44439467
1-[4-(difluoromethoxy)phenyl]-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-3-carboxamide
CID 71087670
2-(((4-(Difluoromethoxy)-2-fluorophenyl)amino)methyl)-5-(3-methoxyphenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4(5h)-one
CID 118575032
2-(((3-(Difluoromethoxy)phenyl)amino)methyl)-5-(4-fluorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4(5h)-one
CID 118575134
N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-1-methylpyrazole-3-carboxamide
CID 135349202
1-[(1-ethyl-3-methyl-4-pyrazolyl)methyl]-N-[4-(2-fluorophenoxy)phenyl]-4-piperidinecarboxamide
CID 24793276
N-(4-phenoxyphenyl)-1-(2-(pyridin-4-yl)ethyl)-1H-pyrazole-5-carboxamide
CID 44431905
(s)-2-(((3-(Difluoromethoxy)phenyl)amino)methyl)-5-(4-fluorophenyl)-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4(5h)-one
CID 118575105
(r)-2-(((3-(Difluoromethoxy)phenyl)amino)methyl)-5-(4-fluorophenyl)-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4(5h)-one
CID 118575170

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-3-fluoro-4-(2-fluorophenoxy)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide?
The IUPAC name of N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-3-fluoro-4-(2-fluorophenoxy)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide (CID 170690081) is N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-3-fluoro-4-(2-fluorophenoxy)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-3-fluoro-4-(2-fluorophenoxy)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-3-fluoro-4-(2-fluorophenoxy)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide is NC[C@@H]1CCCN(c2c(NC(=O)c3ccn(CC(F)F)n3)ccc(Oc3ccccc3F)c2F)C1.
What is the InChIKey of N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-3-fluoro-4-(2-fluorophenoxy)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide?
The InChIKey is ZAORBDPIECNELC-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H25F4N5O2/c25-16-5-1-2-6-19(16)35-20-8-7-17(23(22(20)28)32-10-3-4-15(12-29)13-32)30-24(34)18-9-11-33(31-18)14-21(26)27/h1-2,5-9,11,15,21H,3-4,10,12-14,29H2,(H,30,34)/t15-/m0/s1.
What are the key properties of N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-3-fluoro-4-(2-fluorophenoxy)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide?
N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-3-fluoro-4-(2-fluorophenoxy)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide has a molecular weight of 491.49 g/mol, XLogP of 4.65, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-3-fluoro-4-(2-fluorophenoxy)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 170690081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).