(2S,5R)-N-[2-[6-[(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)amino]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-5-methyl-1-(2-methylpropyl)pyrrolidine-2-carboxamide;hydrochloride

C31H37ClF3N5O2 — CID 69329606

IUPAC(2S,5R)-N-[2-[6-[(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)amino]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-5-methyl-1-(2-methylpropyl)pyrrolidine-2-carboxamide;hydrochloride
SMILESCC(C)CN1[C@H](C)CC[C@H]1C(=O)Nc1cc(C(F)(F)F)ccc1-c1cc(Nc2cccc3c2CC(O)CC3)ncn1.Cl
InChIInChI=1S/C31H36F3N5O2.ClH/c1-18(2)16-39-19(3)7-12-28(39)30(41)38-27-13-21(31(32,33)34)9-11-23(27)26-15-29(36-17-35-26)37-25-6-4-5-20-8-10-22(40)14-24(20)25;/h4-6,9,11,13,15,17-19,22,28,40H,7-8,10,12,14,16H2,1-3H3,(H,38,41)(H,35,36,37);1H/t19-,22?,28+;/m1./s1
InChIKeyJUXFJMJFJGJSAP-FSUBXJJFSA-N
MW604.12 g/mol
LogP6.62
Rot. Bonds7

About (2S,5R)-N-[2-[6-[(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)amino]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-5-methyl-1-(2-methylpropyl)pyrrolidine-2-carboxamide;hydrochloride

(2S,5R)-N-[2-[6-[(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)amino]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-5-methyl-1-(2-methylpropyl)pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 69329606) has the molecular formula C31H37ClF3N5O2 and a molecular weight of 604.12 g/mol. Its IUPAC name is (2S,5R)-N-[2-[6-[(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)amino]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-5-methyl-1-(2-methylpropyl)pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,5R)-N-[2-[6-[(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)amino]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-5-methyl-1-(2-methylpropyl)pyrrolidine-2-carboxamide;hydrochloride
PubChem CID69329606
Molecular FormulaC31H37ClF3N5O2
Molecular Weight604.12 g/mol
Exact Mass603.26
IUPAC Name(2S,5R)-N-[2-[6-[(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)amino]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-5-methyl-1-(2-methylpropyl)pyrrolidine-2-carboxamide;hydrochloride
SMILESCC(C)CN1[C@H](C)CC[C@H]1C(=O)Nc1cc(C(F)(F)F)ccc1-c1cc(Nc2cccc3c2CC(O)CC3)ncn1.Cl
InChIInChI=1S/C31H36F3N5O2.ClH/c1-18(2)16-39-19(3)7-12-28(39)30(41)38-27-13-21(31(32,33)34)9-11-23(27)26-15-29(36-17-35-26)37-25-6-4-5-20-8-10-22(40)14-24(20)25;/h4-6,9,11,13,15,17-19,22,28,40H,7-8,10,12,14,16H2,1-3H3,(H,38,41)(H,35,36,37);1H/t19-,22?,28+;/m1./s1
InChIKeyJUXFJMJFJGJSAP-FSUBXJJFSA-N
XLogP6.62
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.12
LogP ≤ 56.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-N-[2-[6-[(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)amino]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-5-methyl-1-(2-methylpropyl)pyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of (2S,5R)-N-[2-[6-[(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)amino]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-5-methyl-1-(2-methylpropyl)pyrrolidine-2-carboxamide;hydrochloride (CID 69329606) is (2S,5R)-N-[2-[6-[(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)amino]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-5-methyl-1-(2-methylpropyl)pyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,5R)-N-[2-[6-[(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)amino]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-5-methyl-1-(2-methylpropyl)pyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,5R)-N-[2-[6-[(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)amino]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-5-methyl-1-(2-methylpropyl)pyrrolidine-2-carboxamide;hydrochloride is CC(C)CN1[C@H](C)CC[C@H]1C(=O)Nc1cc(C(F)(F)F)ccc1-c1cc(Nc2cccc3c2CC(O)CC3)ncn1.Cl.
What is the InChIKey of (2S,5R)-N-[2-[6-[(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)amino]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-5-methyl-1-(2-methylpropyl)pyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is JUXFJMJFJGJSAP-FSUBXJJFSA-N. The full InChI is InChI=1S/C31H36F3N5O2.ClH/c1-18(2)16-39-19(3)7-12-28(39)30(41)38-27-13-21(31(32,33)34)9-11-23(27)26-15-29(36-17-35-26)37-25-6-4-5-20-8-10-22(40)14-24(20)25;/h4-6,9,11,13,15,17-19,22,28,40H,7-8,10,12,14,16H2,1-3H3,(H,38,41)(H,35,36,37);1H/t19-,22?,28+;/m1./s1.
What are the key properties of (2S,5R)-N-[2-[6-[(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)amino]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-5-methyl-1-(2-methylpropyl)pyrrolidine-2-carboxamide;hydrochloride?
(2S,5R)-N-[2-[6-[(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)amino]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-5-methyl-1-(2-methylpropyl)pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 604.12 g/mol, XLogP of 6.62, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-N-[2-[6-[(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)amino]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-5-methyl-1-(2-methylpropyl)pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 69329606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).