N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-(3-chlorophenoxy)-3-fluorophenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide

C24H25ClF3N5O2 — CID 170690066

IUPACN-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-(3-chlorophenoxy)-3-fluorophenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide
SMILESNC[C@@H]1CCCN(c2c(NC(=O)c3ccn(CC(F)F)n3)ccc(Oc3cccc(Cl)c3)c2F)C1
InChIInChI=1S/C24H25ClF3N5O2/c25-16-4-1-5-17(11-16)35-20-7-6-18(23(22(20)28)32-9-2-3-15(12-29)13-32)30-24(34)19-8-10-33(31-19)14-21(26)27/h1,4-8,10-11,15,21H,2-3,9,12-14,29H2,(H,30,34)/t15-/m0/s1
InChIKeyTZGCFONIFKXKJY-HNNXBMFYSA-N
MW507.94 g/mol
LogP5.16
Rot. Bonds8

About N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-(3-chlorophenoxy)-3-fluorophenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide

N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-(3-chlorophenoxy)-3-fluorophenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide (PubChem CID 170690066) has the molecular formula C24H25ClF3N5O2 and a molecular weight of 507.94 g/mol. Its IUPAC name is N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-(3-chlorophenoxy)-3-fluorophenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-(3-chlorophenoxy)-3-fluorophenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide
PubChem CID170690066
Molecular FormulaC24H25ClF3N5O2
Molecular Weight507.94 g/mol
Exact Mass507.16
IUPAC NameN-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-(3-chlorophenoxy)-3-fluorophenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide
SMILESNC[C@@H]1CCCN(c2c(NC(=O)c3ccn(CC(F)F)n3)ccc(Oc3cccc(Cl)c3)c2F)C1
InChIInChI=1S/C24H25ClF3N5O2/c25-16-4-1-5-17(11-16)35-20-7-6-18(23(22(20)28)32-9-2-3-15(12-29)13-32)30-24(34)19-8-10-33(31-19)14-21(26)27/h1,4-8,10-11,15,21H,2-3,9,12-14,29H2,(H,30,34)/t15-/m0/s1
InChIKeyTZGCFONIFKXKJY-HNNXBMFYSA-N
XLogP5.16
TPSA85.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.94
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3-chloro-4-fluorophenoxy)methyl]-N-(2,5-difluorophenyl)-1H-pyrazole-3-carboxamide
CID 4775216
US20240043403, Example 109
CID 169088373
US20240043403, Example 1
CID 169088374
US20240043403, Example 86
CID 169088377
US20240043403, Example 45
CID 169088383
US20240043403, Example 13
CID 169088389
US20240043403, Example 112
CID 169088391
US20240043403, Example 20
CID 169088392
US20240043403, Example 5
CID 170244836
US20240043403, Example 6
CID 170690081
US20240043403, Example 2
CID 171362303
US20240043403, Example 3
CID 171362304

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-(3-chlorophenoxy)-3-fluorophenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide?
The IUPAC name of N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-(3-chlorophenoxy)-3-fluorophenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide (CID 170690066) is N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-(3-chlorophenoxy)-3-fluorophenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-(3-chlorophenoxy)-3-fluorophenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-(3-chlorophenoxy)-3-fluorophenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide is NC[C@@H]1CCCN(c2c(NC(=O)c3ccn(CC(F)F)n3)ccc(Oc3cccc(Cl)c3)c2F)C1.
What is the InChIKey of N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-(3-chlorophenoxy)-3-fluorophenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide?
The InChIKey is TZGCFONIFKXKJY-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H25ClF3N5O2/c25-16-4-1-5-17(11-16)35-20-7-6-18(23(22(20)28)32-9-2-3-15(12-29)13-32)30-24(34)19-8-10-33(31-19)14-21(26)27/h1,4-8,10-11,15,21H,2-3,9,12-14,29H2,(H,30,34)/t15-/m0/s1.
What are the key properties of N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-(3-chlorophenoxy)-3-fluorophenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide?
N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-(3-chlorophenoxy)-3-fluorophenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide has a molecular weight of 507.94 g/mol, XLogP of 5.16, 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]-4-(3-chlorophenoxy)-3-fluorophenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 170690066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).