N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-2-[[(1S,3S)-3-hydroxycyclopentyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide

C23H27F4N5O2 — CID 118369517

IUPACN-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-2-[[(1S,3S)-3-hydroxycyclopentyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESCC[C@@H](NC(=O)N1CCc2cnc(N[C@H]3CC[C@H](O)C3)nc2C1)c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C23H27F4N5O2/c1-2-19(13-3-6-17(18(24)9-13)23(25,26)27)31-22(34)32-8-7-14-11-28-21(30-20(14)12-32)29-15-4-5-16(33)10-15/h3,6,9,11,15-16,19,33H,2,4-5,7-8,10,12H2,1H3,(H,31,34)(H,28,29,30)/t15-,16-,19+/m0/s1
InChIKeyUDHMEFPBIKNDFJ-TXPKVOOTSA-N
MW481.49 g/mol
LogP4.18
Rot. Bonds5

About N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-2-[[(1S,3S)-3-hydroxycyclopentyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide

N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-2-[[(1S,3S)-3-hydroxycyclopentyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (PubChem CID 118369517) has the molecular formula C23H27F4N5O2 and a molecular weight of 481.49 g/mol. Its IUPAC name is N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-2-[[(1S,3S)-3-hydroxycyclopentyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-2-[[(1S,3S)-3-hydroxycyclopentyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
PubChem CID118369517
Molecular FormulaC23H27F4N5O2
Molecular Weight481.49 g/mol
Exact Mass481.21
IUPAC NameN-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-2-[[(1S,3S)-3-hydroxycyclopentyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESCC[C@@H](NC(=O)N1CCc2cnc(N[C@H]3CC[C@H](O)C3)nc2C1)c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C23H27F4N5O2/c1-2-19(13-3-6-17(18(24)9-13)23(25,26)27)31-22(34)32-8-7-14-11-28-21(30-20(14)12-32)29-15-4-5-16(33)10-15/h3,6,9,11,15-16,19,33H,2,4-5,7-8,10,12H2,1H3,(H,31,34)(H,28,29,30)/t15-,16-,19+/m0/s1
InChIKeyUDHMEFPBIKNDFJ-TXPKVOOTSA-N
XLogP4.18
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.49
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-2-[[(1S,3S)-3-hydroxycyclopentyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-2-[[(1S,3S)-3-hydroxycyclopentyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The IUPAC name of N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-2-[[(1S,3S)-3-hydroxycyclopentyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (CID 118369517) is N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-2-[[(1S,3S)-3-hydroxycyclopentyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-2-[[(1S,3S)-3-hydroxycyclopentyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-2-[[(1S,3S)-3-hydroxycyclopentyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is CC[C@@H](NC(=O)N1CCc2cnc(N[C@H]3CC[C@H](O)C3)nc2C1)c1ccc(C(F)(F)F)c(F)c1.
What is the InChIKey of N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-2-[[(1S,3S)-3-hydroxycyclopentyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The InChIKey is UDHMEFPBIKNDFJ-TXPKVOOTSA-N. The full InChI is InChI=1S/C23H27F4N5O2/c1-2-19(13-3-6-17(18(24)9-13)23(25,26)27)31-22(34)32-8-7-14-11-28-21(30-20(14)12-32)29-15-4-5-16(33)10-15/h3,6,9,11,15-16,19,33H,2,4-5,7-8,10,12H2,1H3,(H,31,34)(H,28,29,30)/t15-,16-,19+/m0/s1.
What are the key properties of N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-2-[[(1S,3S)-3-hydroxycyclopentyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-2-[[(1S,3S)-3-hydroxycyclopentyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide has a molecular weight of 481.49 g/mol, XLogP of 4.18, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-2-[[(1S,3S)-3-hydroxycyclopentyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 118369517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).