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

C22H20F5N7 — CID 142751769

IUPAC4-[6-[1-(difluoromethyl)pyrazol-4-yl]-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESFC(F)n1cc(-c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)cn1
InChIInChI=1S/C22H20F5N7/c23-20(24)34-11-13(7-31-34)12-3-4-15-16(9-29-18(15)6-12)19-17(22(25,26)27)10-30-21(33-19)32-14-2-1-5-28-8-14/h3-4,6-7,9-11,14,20,28-29H,1-2,5,8H2,(H,30,32,33)/t14-/m0/s1
InChIKeyPGVLOHBGJFPPRB-AWEZNQCLSA-N
MW477.44 g/mol
LogP5.07
Rot. Bonds5

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

4-[6-[1-(difluoromethyl)pyrazol-4-yl]-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 142751769) has the molecular formula C22H20F5N7 and a molecular weight of 477.44 g/mol. Its IUPAC name is 4-[6-[1-(difluoromethyl)pyrazol-4-yl]-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[6-[1-(difluoromethyl)pyrazol-4-yl]-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID142751769
Molecular FormulaC22H20F5N7
Molecular Weight477.44 g/mol
Exact Mass477.17
IUPAC Name4-[6-[1-(difluoromethyl)pyrazol-4-yl]-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESFC(F)n1cc(-c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)cn1
InChIInChI=1S/C22H20F5N7/c23-20(24)34-11-13(7-31-34)12-3-4-15-16(9-29-18(15)6-12)19-17(22(25,26)27)10-30-21(33-19)32-14-2-1-5-28-8-14/h3-4,6-7,9-11,14,20,28-29H,1-2,5,8H2,(H,30,32,33)/t14-/m0/s1
InChIKeyPGVLOHBGJFPPRB-AWEZNQCLSA-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-4-yl]-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-[6-[1-(difluoromethyl)pyrazol-4-yl]-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 142751769) is 4-[6-[1-(difluoromethyl)pyrazol-4-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-4-yl]-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-[6-[1-(difluoromethyl)pyrazol-4-yl]-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine is FC(F)n1cc(-c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)cn1.
What is the InChIKey of 4-[6-[1-(difluoromethyl)pyrazol-4-yl]-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is PGVLOHBGJFPPRB-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H20F5N7/c23-20(24)34-11-13(7-31-34)12-3-4-15-16(9-29-18(15)6-12)19-17(22(25,26)27)10-30-21(33-19)32-14-2-1-5-28-8-14/h3-4,6-7,9-11,14,20,28-29H,1-2,5,8H2,(H,30,32,33)/t14-/m0/s1.
What are the key properties of 4-[6-[1-(difluoromethyl)pyrazol-4-yl]-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
4-[6-[1-(difluoromethyl)pyrazol-4-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-4-yl]-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 142751769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).