4-[6-[1-(difluoromethyl)pyrazol-3-yl]-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine

C22H20F5N7 — CID 145444355

IUPAC4-[6-[1-(difluoromethyl)pyrazol-3-yl]-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESFC(F)n1ccc(-c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)n1
InChIInChI=1S/C22H20F5N7/c23-20(24)34-7-5-17(33-34)12-3-4-14-15(10-29-18(14)8-12)19-16(22(25,26)27)11-30-21(32-19)31-13-2-1-6-28-9-13/h3-5,7-8,10-11,13,20,28-29H,1-2,6,9H2,(H,30,31,32)/t13-/m0/s1
InChIKeyYTRWVNINOQGWBU-ZDUSSCGKSA-N
MW477.44 g/mol
LogP5.07
Rot. Bonds5

About 4-[6-[1-(difluoromethyl)pyrazol-3-yl]-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine

4-[6-[1-(difluoromethyl)pyrazol-3-yl]-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 145444355) has the molecular formula C22H20F5N7 and a molecular weight of 477.44 g/mol. Its IUPAC name is 4-[6-[1-(difluoromethyl)pyrazol-3-yl]-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[6-[1-(difluoromethyl)pyrazol-3-yl]-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID145444355
Molecular FormulaC22H20F5N7
Molecular Weight477.44 g/mol
Exact Mass477.17
IUPAC Name4-[6-[1-(difluoromethyl)pyrazol-3-yl]-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESFC(F)n1ccc(-c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)n1
InChIInChI=1S/C22H20F5N7/c23-20(24)34-7-5-17(33-34)12-3-4-14-15(10-29-18(14)8-12)19-16(22(25,26)27)11-30-21(32-19)31-13-2-1-6-28-9-13/h3-5,7-8,10-11,13,20,28-29H,1-2,6,9H2,(H,30,31,32)/t13-/m0/s1
InChIKeyYTRWVNINOQGWBU-ZDUSSCGKSA-N
XLogP5.07
TPSA83.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.44
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[1-(difluoromethyl)pyrazol-3-yl]-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-[6-[1-(difluoromethyl)pyrazol-3-yl]-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 145444355) is 4-[6-[1-(difluoromethyl)pyrazol-3-yl]-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[6-[1-(difluoromethyl)pyrazol-3-yl]-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-[6-[1-(difluoromethyl)pyrazol-3-yl]-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine is FC(F)n1ccc(-c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)n1.
What is the InChIKey of 4-[6-[1-(difluoromethyl)pyrazol-3-yl]-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is YTRWVNINOQGWBU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H20F5N7/c23-20(24)34-7-5-17(33-34)12-3-4-14-15(10-29-18(14)8-12)19-16(22(25,26)27)11-30-21(32-19)31-13-2-1-6-28-9-13/h3-5,7-8,10-11,13,20,28-29H,1-2,6,9H2,(H,30,31,32)/t13-/m0/s1.
What are the key properties of 4-[6-[1-(difluoromethyl)pyrazol-3-yl]-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
4-[6-[1-(difluoromethyl)pyrazol-3-yl]-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 477.44 g/mol, XLogP of 5.07, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[1-(difluoromethyl)pyrazol-3-yl]-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 145444355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).