2-[(2S)-2-(cyclopropylmethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]pyrimidine-5-carboxamide

C31H35F3N4O5S — CID 146298003

IUPAC2-[(2S)-2-(cyclopropylmethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]pyrimidine-5-carboxamide
SMILESCCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2cnc(N3CC(c4ccc(C(F)(F)F)cc4)C[C@H]3COCC3CC3)nc2)cc1
InChIInChI=1S/C31H35F3N4O5S/c1-2-44(41,42)27-11-7-22(8-12-27)28(17-39)37-29(40)24-14-35-30(36-15-24)38-16-23(13-26(38)19-43-18-20-3-4-20)21-5-9-25(10-6-21)31(32,33)34/h5-12,14-15,20,23,26,28,39H,2-4,13,16-19H2,1H3,(H,37,40)/t23?,26-,28-/m0/s1
InChIKeyCOFWOJHLRRHZBZ-IYNMMGGUSA-N
MW632.71 g/mol
LogP4.54
Rot. Bonds12

About 2-[(2S)-2-(cyclopropylmethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]pyrimidine-5-carboxamide

2-[(2S)-2-(cyclopropylmethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]pyrimidine-5-carboxamide (PubChem CID 146298003) has the molecular formula C31H35F3N4O5S and a molecular weight of 632.71 g/mol. Its IUPAC name is 2-[(2S)-2-(cyclopropylmethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(2S)-2-(cyclopropylmethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]pyrimidine-5-carboxamide
PubChem CID146298003
Molecular FormulaC31H35F3N4O5S
Molecular Weight632.71 g/mol
Exact Mass632.23
IUPAC Name2-[(2S)-2-(cyclopropylmethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]pyrimidine-5-carboxamide
SMILESCCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2cnc(N3CC(c4ccc(C(F)(F)F)cc4)C[C@H]3COCC3CC3)nc2)cc1
InChIInChI=1S/C31H35F3N4O5S/c1-2-44(41,42)27-11-7-22(8-12-27)28(17-39)37-29(40)24-14-35-30(36-15-24)38-16-23(13-26(38)19-43-18-20-3-4-20)21-5-9-25(10-6-21)31(32,33)34/h5-12,14-15,20,23,26,28,39H,2-4,13,16-19H2,1H3,(H,37,40)/t23?,26-,28-/m0/s1
InChIKeyCOFWOJHLRRHZBZ-IYNMMGGUSA-N
XLogP4.54
TPSA121.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.71
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[(2S)-2-(cyclopropylmethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]pyrimidine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(cyclopropylmethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]pyrimidine-5-carboxamide?
The IUPAC name of 2-[(2S)-2-(cyclopropylmethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]pyrimidine-5-carboxamide (CID 146298003) is 2-[(2S)-2-(cyclopropylmethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(2S)-2-(cyclopropylmethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[(2S)-2-(cyclopropylmethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]pyrimidine-5-carboxamide is CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2cnc(N3CC(c4ccc(C(F)(F)F)cc4)C[C@H]3COCC3CC3)nc2)cc1.
What is the InChIKey of 2-[(2S)-2-(cyclopropylmethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]pyrimidine-5-carboxamide?
The InChIKey is COFWOJHLRRHZBZ-IYNMMGGUSA-N. The full InChI is InChI=1S/C31H35F3N4O5S/c1-2-44(41,42)27-11-7-22(8-12-27)28(17-39)37-29(40)24-14-35-30(36-15-24)38-16-23(13-26(38)19-43-18-20-3-4-20)21-5-9-25(10-6-21)31(32,33)34/h5-12,14-15,20,23,26,28,39H,2-4,13,16-19H2,1H3,(H,37,40)/t23?,26-,28-/m0/s1.
What are the key properties of 2-[(2S)-2-(cyclopropylmethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]pyrimidine-5-carboxamide?
2-[(2S)-2-(cyclopropylmethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]pyrimidine-5-carboxamide has a molecular weight of 632.71 g/mol, XLogP of 4.54, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(cyclopropylmethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 146298003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).