(2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-[[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]ethyl]-3-(oxan-4-ylamino)propanamide

C25H31F4N5O2 — CID 70309305

IUPAC(2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-[[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]ethyl]-3-(oxan-4-ylamino)propanamide
SMILESC[C@@H]1CCc2ncnc(NCCNC(=O)C(CNC3CCOCC3)c3ccc(C(F)(F)F)c(F)c3)c21
InChIInChI=1S/C25H31F4N5O2/c1-15-2-5-21-22(15)23(34-14-33-21)30-8-9-31-24(35)18(13-32-17-6-10-36-11-7-17)16-3-4-19(20(26)12-16)25(27,28)29/h3-4,12,14-15,17-18,32H,2,5-11,13H2,1H3,(H,31,35)(H,30,33,34)/t15-,18?/m1/s1
InChIKeyCJDYMLAPDNZXRC-NNJIEVJOSA-N
MW509.55 g/mol
LogP3.76
Rot. Bonds9

About (2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-[[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]ethyl]-3-(oxan-4-ylamino)propanamide

(2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-[[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]ethyl]-3-(oxan-4-ylamino)propanamide (PubChem CID 70309305) has the molecular formula C25H31F4N5O2 and a molecular weight of 509.55 g/mol. Its IUPAC name is (2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-[[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]ethyl]-3-(oxan-4-ylamino)propanamide.

Molecular Properties

Compound Name(2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-[[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]ethyl]-3-(oxan-4-ylamino)propanamide
PubChem CID70309305
Molecular FormulaC25H31F4N5O2
Molecular Weight509.55 g/mol
Exact Mass509.24
IUPAC Name(2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-[[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]ethyl]-3-(oxan-4-ylamino)propanamide
SMILESC[C@@H]1CCc2ncnc(NCCNC(=O)C(CNC3CCOCC3)c3ccc(C(F)(F)F)c(F)c3)c21
InChIInChI=1S/C25H31F4N5O2/c1-15-2-5-21-22(15)23(34-14-33-21)30-8-9-31-24(35)18(13-32-17-6-10-36-11-7-17)16-3-4-19(20(26)12-16)25(27,28)29/h3-4,12,14-15,17-18,32H,2,5-11,13H2,1H3,(H,31,35)(H,30,33,34)/t15-,18?/m1/s1
InChIKeyCJDYMLAPDNZXRC-NNJIEVJOSA-N
XLogP3.76
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.55
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-[[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]ethyl]-3-(oxan-4-ylamino)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-[[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]ethyl]-3-(oxan-4-ylamino)propanamide?
The IUPAC name of (2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-[[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]ethyl]-3-(oxan-4-ylamino)propanamide (CID 70309305) is (2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-[[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]ethyl]-3-(oxan-4-ylamino)propanamide.
What is the SMILES notation for (2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-[[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]ethyl]-3-(oxan-4-ylamino)propanamide?
The canonical SMILES for (2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-[[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]ethyl]-3-(oxan-4-ylamino)propanamide is C[C@@H]1CCc2ncnc(NCCNC(=O)C(CNC3CCOCC3)c3ccc(C(F)(F)F)c(F)c3)c21.
What is the InChIKey of (2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-[[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]ethyl]-3-(oxan-4-ylamino)propanamide?
The InChIKey is CJDYMLAPDNZXRC-NNJIEVJOSA-N. The full InChI is InChI=1S/C25H31F4N5O2/c1-15-2-5-21-22(15)23(34-14-33-21)30-8-9-31-24(35)18(13-32-17-6-10-36-11-7-17)16-3-4-19(20(26)12-16)25(27,28)29/h3-4,12,14-15,17-18,32H,2,5-11,13H2,1H3,(H,31,35)(H,30,33,34)/t15-,18?/m1/s1.
What are the key properties of (2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-[[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]ethyl]-3-(oxan-4-ylamino)propanamide?
(2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-[[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]ethyl]-3-(oxan-4-ylamino)propanamide has a molecular weight of 509.55 g/mol, XLogP of 3.76, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-[[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]ethyl]-3-(oxan-4-ylamino)propanamide is sourced from PubChem (CID 70309305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).