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

C22H26F5N5O2 — CID 170244836

IUPACN-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-cyclopropyloxy-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide
SMILESNC[C@@H]1CCCN(c2c(NC(=O)c3ccn(CC(F)F)n3)ccc(OC3CC3)c2C(F)(F)F)C1
InChIInChI=1S/C22H26F5N5O2/c23-18(24)12-32-9-7-16(30-32)21(33)29-15-5-6-17(34-14-3-4-14)19(22(25,26)27)20(15)31-8-1-2-13(10-28)11-31/h5-7,9,13-14,18H,1-4,8,10-12,28H2,(H,29,33)/t13-/m0/s1
InChIKeyPLVCHVUEOQVOQL-ZDUSSCGKSA-N
MW487.47 g/mol
LogP4.14
Rot. Bonds8

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

N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-cyclopropyloxy-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide (PubChem CID 170244836) has the molecular formula C22H26F5N5O2 and a molecular weight of 487.47 g/mol. Its IUPAC name is N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-cyclopropyloxy-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-cyclopropyloxy-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide
PubChem CID170244836
Molecular FormulaC22H26F5N5O2
Molecular Weight487.47 g/mol
Exact Mass487.20
IUPAC NameN-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-cyclopropyloxy-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide
SMILESNC[C@@H]1CCCN(c2c(NC(=O)c3ccn(CC(F)F)n3)ccc(OC3CC3)c2C(F)(F)F)C1
InChIInChI=1S/C22H26F5N5O2/c23-18(24)12-32-9-7-16(30-32)21(33)29-15-5-6-17(34-14-3-4-14)19(22(25,26)27)20(15)31-8-1-2-13(10-28)11-31/h5-7,9,13-14,18H,1-4,8,10-12,28H2,(H,29,33)/t13-/m0/s1
InChIKeyPLVCHVUEOQVOQL-ZDUSSCGKSA-N
XLogP4.14
TPSA85.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.47
LogP ≤ 54.14
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-[4-(difluoromethoxy)phenyl]-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-3-carboxamide
CID 71087670
N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-1-methylpyrazole-3-carboxamide
CID 135349202
US10899774, Example 66
CID 166596380
US10899774, Example 70
CID 166596423
US20240043403, Example 109
CID 169088373
US20240043403, Example 1
CID 169088374
US20240043403, Example 29
CID 169088379
US20240043403, Example 45
CID 169088383
US20240043403, Example 13
CID 169088389
US20240043403, Example 47
CID 169088393
US20240043403, Example 17
CID 170244891

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-cyclopropyloxy-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide?
The IUPAC name of N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-cyclopropyloxy-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide (CID 170244836) is N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-cyclopropyloxy-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-cyclopropyloxy-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-cyclopropyloxy-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide is NC[C@@H]1CCCN(c2c(NC(=O)c3ccn(CC(F)F)n3)ccc(OC3CC3)c2C(F)(F)F)C1.
What is the InChIKey of N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-cyclopropyloxy-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide?
The InChIKey is PLVCHVUEOQVOQL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H26F5N5O2/c23-18(24)12-32-9-7-16(30-32)21(33)29-15-5-6-17(34-14-3-4-14)19(22(25,26)27)20(15)31-8-1-2-13(10-28)11-31/h5-7,9,13-14,18H,1-4,8,10-12,28H2,(H,29,33)/t13-/m0/s1.
What are the key properties of N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-cyclopropyloxy-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide?
N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-cyclopropyloxy-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide has a molecular weight of 487.47 g/mol, XLogP of 4.14, 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-cyclopropyloxy-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 170244836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).