(3S)-N-[3-[6-amino-2-[[(1S,3S)-3-hydroxycyclopentyl]amino]pyrimidin-4-yl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S)-N-[3-[6-amino-2-[[(1R,3R)-3-hydroxycyclopentyl]amino]pyrimidin-4-yl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;ethoxyethane

C54H78F6N12O6 — CID 158961475

IUPAC(3S)-N-[3-[6-amino-2-[[(1S,3S)-3-hydroxycyclopentyl]amino]pyrimidin-4-yl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S)-N-[3-[6-amino-2-[[(1R,3R)-3-hydroxycyclopentyl]amino]pyrimidin-4-yl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;ethoxyethane
SMILESCCOCC.CCOCC.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(N)nc(N[C@@H]2CC[C@@H](O)C2)n1.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(N)nc(N[C@H]2CC[C@H](O)C2)n1
InChIInChI=1S/2C23H29F3N6O2.2C4H10O/c2*1-13-2-3-16(29-22(34)32-7-6-14(12-32)11-23(24,25)26)9-18(13)19-10-20(27)31-21(30-19)28-15-4-5-17(33)8-15;2*1-3-5-4-2/h2*2-3,9-10,14-15,17,33H,4-8,11-12H2,1H3,(H,29,34)(H3,27,28,30,31);2*3-4H2,1-2H3/t14-,15+,17+;14-,15-,17-;;/m00../s1
InChIKeyJMRHOTLUSGALDV-DVKFSMCDSA-N
MW1105.28 g/mol
LogP10.42
Rot. Bonds14

About (3S)-N-[3-[6-amino-2-[[(1S,3S)-3-hydroxycyclopentyl]amino]pyrimidin-4-yl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S)-N-[3-[6-amino-2-[[(1R,3R)-3-hydroxycyclopentyl]amino]pyrimidin-4-yl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;ethoxyethane

(3S)-N-[3-[6-amino-2-[[(1S,3S)-3-hydroxycyclopentyl]amino]pyrimidin-4-yl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S)-N-[3-[6-amino-2-[[(1R,3R)-3-hydroxycyclopentyl]amino]pyrimidin-4-yl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;ethoxyethane (PubChem CID 158961475) has the molecular formula C54H78F6N12O6 and a molecular weight of 1105.28 g/mol. Its IUPAC name is (3S)-N-[3-[6-amino-2-[[(1S,3S)-3-hydroxycyclopentyl]amino]pyrimidin-4-yl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S)-N-[3-[6-amino-2-[[(1R,3R)-3-hydroxycyclopentyl]amino]pyrimidin-4-yl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;ethoxyethane.

Molecular Properties

Compound Name(3S)-N-[3-[6-amino-2-[[(1S,3S)-3-hydroxycyclopentyl]amino]pyrimidin-4-yl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S)-N-[3-[6-amino-2-[[(1R,3R)-3-hydroxycyclopentyl]amino]pyrimidin-4-yl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;ethoxyethane
PubChem CID158961475
Molecular FormulaC54H78F6N12O6
Molecular Weight1105.28 g/mol
Exact Mass1104.61
IUPAC Name(3S)-N-[3-[6-amino-2-[[(1S,3S)-3-hydroxycyclopentyl]amino]pyrimidin-4-yl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S)-N-[3-[6-amino-2-[[(1R,3R)-3-hydroxycyclopentyl]amino]pyrimidin-4-yl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;ethoxyethane
SMILESCCOCC.CCOCC.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(N)nc(N[C@@H]2CC[C@@H](O)C2)n1.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(N)nc(N[C@H]2CC[C@H](O)C2)n1
InChIInChI=1S/2C23H29F3N6O2.2C4H10O/c2*1-13-2-3-16(29-22(34)32-7-6-14(12-32)11-23(24,25)26)9-18(13)19-10-20(27)31-21(30-19)28-15-4-5-17(33)8-15;2*1-3-5-4-2/h2*2-3,9-10,14-15,17,33H,4-8,11-12H2,1H3,(H,29,34)(H3,27,28,30,31);2*3-4H2,1-2H3/t14-,15+,17+;14-,15-,17-;;/m00../s1
InChIKeyJMRHOTLUSGALDV-DVKFSMCDSA-N
XLogP10.42
TPSA251.26 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001105.28
LogP ≤ 510.42
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Analyze (3S)-N-[3-[6-amino-2-[[(1S,3S)-3-hydroxycyclopentyl]amino]pyrimidin-4-yl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S)-N-[3-[6-amino-2-[[(1R,3R)-3-hydroxycyclopentyl]amino]pyrimidin-4-yl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;ethoxyethane with MolForge

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Related Compounds

US11098031, Example 4
CID 156296474
US11098031, Example 90
CID 156296483
US11098031, Example 98
CID 156296534
US11098031, Example 92
CID 156296823
US11098031, Example 7
CID 156296949
US11098031, Example 94
CID 156296960
US11098031, Example 97
CID 156296978
US11098031, Example 11
CID 156297001
US11098031, Example 100
CID 156297228
US11098031, Example 8
CID 156297256
US11098031, Example 99
CID 156297279
US11098031, Example 3
CID 156297327

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[3-[6-amino-2-[[(1S,3S)-3-hydroxycyclopentyl]amino]pyrimidin-4-yl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S)-N-[3-[6-amino-2-[[(1R,3R)-3-hydroxycyclopentyl]amino]pyrimidin-4-yl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;ethoxyethane?
The IUPAC name of (3S)-N-[3-[6-amino-2-[[(1S,3S)-3-hydroxycyclopentyl]amino]pyrimidin-4-yl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S)-N-[3-[6-amino-2-[[(1R,3R)-3-hydroxycyclopentyl]amino]pyrimidin-4-yl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;ethoxyethane (CID 158961475) is (3S)-N-[3-[6-amino-2-[[(1S,3S)-3-hydroxycyclopentyl]amino]pyrimidin-4-yl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S)-N-[3-[6-amino-2-[[(1R,3R)-3-hydroxycyclopentyl]amino]pyrimidin-4-yl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;ethoxyethane.
What is the SMILES notation for (3S)-N-[3-[6-amino-2-[[(1S,3S)-3-hydroxycyclopentyl]amino]pyrimidin-4-yl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S)-N-[3-[6-amino-2-[[(1R,3R)-3-hydroxycyclopentyl]amino]pyrimidin-4-yl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;ethoxyethane?
The canonical SMILES for (3S)-N-[3-[6-amino-2-[[(1S,3S)-3-hydroxycyclopentyl]amino]pyrimidin-4-yl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S)-N-[3-[6-amino-2-[[(1R,3R)-3-hydroxycyclopentyl]amino]pyrimidin-4-yl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;ethoxyethane is CCOCC.CCOCC.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(N)nc(N[C@@H]2CC[C@@H](O)C2)n1.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(N)nc(N[C@H]2CC[C@H](O)C2)n1.
What is the InChIKey of (3S)-N-[3-[6-amino-2-[[(1S,3S)-3-hydroxycyclopentyl]amino]pyrimidin-4-yl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S)-N-[3-[6-amino-2-[[(1R,3R)-3-hydroxycyclopentyl]amino]pyrimidin-4-yl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;ethoxyethane?
The InChIKey is JMRHOTLUSGALDV-DVKFSMCDSA-N. The full InChI is InChI=1S/2C23H29F3N6O2.2C4H10O/c2*1-13-2-3-16(29-22(34)32-7-6-14(12-32)11-23(24,25)26)9-18(13)19-10-20(27)31-21(30-19)28-15-4-5-17(33)8-15;2*1-3-5-4-2/h2*2-3,9-10,14-15,17,33H,4-8,11-12H2,1H3,(H,29,34)(H3,27,28,30,31);2*3-4H2,1-2H3/t14-,15+,17+;14-,15-,17-;;/m00../s1.
What are the key properties of (3S)-N-[3-[6-amino-2-[[(1S,3S)-3-hydroxycyclopentyl]amino]pyrimidin-4-yl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S)-N-[3-[6-amino-2-[[(1R,3R)-3-hydroxycyclopentyl]amino]pyrimidin-4-yl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;ethoxyethane?
(3S)-N-[3-[6-amino-2-[[(1S,3S)-3-hydroxycyclopentyl]amino]pyrimidin-4-yl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S)-N-[3-[6-amino-2-[[(1R,3R)-3-hydroxycyclopentyl]amino]pyrimidin-4-yl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;ethoxyethane has a molecular weight of 1105.28 g/mol, XLogP of 10.42, 14 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[3-[6-amino-2-[[(1S,3S)-3-hydroxycyclopentyl]amino]pyrimidin-4-yl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S)-N-[3-[6-amino-2-[[(1R,3R)-3-hydroxycyclopentyl]amino]pyrimidin-4-yl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;ethoxyethane is sourced from PubChem (CID 158961475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).