7-chloro-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-6-(1-propan-2-ylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-4-amine

C24H26ClF4N5 — CID 164918504

IUPAC7-chloro-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-6-(1-propan-2-ylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-4-amine
SMILESCC(C)N1CCC(c2cc3c(N[C@H](C)c4cccc(C(F)(F)F)c4F)ncnc3nc2Cl)CC1
InChIInChI=1S/C24H26ClF4N5/c1-13(2)34-9-7-15(8-10-34)17-11-18-22(30-12-31-23(18)33-21(17)25)32-14(3)16-5-4-6-19(20(16)26)24(27,28)29/h4-6,11-15H,7-10H2,1-3H3,(H,30,31,32,33)/t14-/m1/s1
InChIKeyAYRBUUIOXPJSJD-CQSZACIVSA-N
MW495.95 g/mol
LogP6.60
Rot. Bonds5

About 7-chloro-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-6-(1-propan-2-ylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-4-amine

7-chloro-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-6-(1-propan-2-ylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-4-amine (PubChem CID 164918504) has the molecular formula C24H26ClF4N5 and a molecular weight of 495.95 g/mol. Its IUPAC name is 7-chloro-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-6-(1-propan-2-ylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-chloro-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-6-(1-propan-2-ylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-4-amine
PubChem CID164918504
Molecular FormulaC24H26ClF4N5
Molecular Weight495.95 g/mol
Exact Mass495.18
IUPAC Name7-chloro-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-6-(1-propan-2-ylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-4-amine
SMILESCC(C)N1CCC(c2cc3c(N[C@H](C)c4cccc(C(F)(F)F)c4F)ncnc3nc2Cl)CC1
InChIInChI=1S/C24H26ClF4N5/c1-13(2)34-9-7-15(8-10-34)17-11-18-22(30-12-31-23(18)33-21(17)25)32-14(3)16-5-4-6-19(20(16)26)24(27,28)29/h4-6,11-15H,7-10H2,1-3H3,(H,30,31,32,33)/t14-/m1/s1
InChIKeyAYRBUUIOXPJSJD-CQSZACIVSA-N
XLogP6.60
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.95
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-6-(1-propan-2-ylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-chloro-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-6-(1-propan-2-ylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-4-amine (CID 164918504) is 7-chloro-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-6-(1-propan-2-ylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-chloro-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-6-(1-propan-2-ylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-chloro-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-6-(1-propan-2-ylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-4-amine is CC(C)N1CCC(c2cc3c(N[C@H](C)c4cccc(C(F)(F)F)c4F)ncnc3nc2Cl)CC1.
What is the InChIKey of 7-chloro-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-6-(1-propan-2-ylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-4-amine?
The InChIKey is AYRBUUIOXPJSJD-CQSZACIVSA-N. The full InChI is InChI=1S/C24H26ClF4N5/c1-13(2)34-9-7-15(8-10-34)17-11-18-22(30-12-31-23(18)33-21(17)25)32-14(3)16-5-4-6-19(20(16)26)24(27,28)29/h4-6,11-15H,7-10H2,1-3H3,(H,30,31,32,33)/t14-/m1/s1.
What are the key properties of 7-chloro-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-6-(1-propan-2-ylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-4-amine?
7-chloro-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-6-(1-propan-2-ylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-4-amine has a molecular weight of 495.95 g/mol, XLogP of 6.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-6-(1-propan-2-ylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 164918504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).