(2R)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4,4-difluoropyrrolidine-2-carboxamide;hydrochloride

C23H26Cl2F2N6O — CID 129278953

IUPAC(2R)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4,4-difluoropyrrolidine-2-carboxamide;hydrochloride
SMILESCl.O=C(N[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1)[C@H]1CC(F)(F)CN1
InChIInChI=1S/C23H25ClF2N6O.ClH/c24-17-11-28-22(32-20(17)16-10-27-18-7-2-1-6-15(16)18)31-14-5-3-4-13(8-14)30-21(33)19-9-23(25,26)12-29-19;/h1-2,6-7,10-11,13-14,19,27,29H,3-5,8-9,12H2,(H,30,33)(H,28,31,32);1H/t13-,14+,19+;/m0./s1
InChIKeyRPVBKDHMANJJGT-LAKIJDFMSA-N
MW511.40 g/mol
LogP4.54
Rot. Bonds5

About (2R)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4,4-difluoropyrrolidine-2-carboxamide;hydrochloride

(2R)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4,4-difluoropyrrolidine-2-carboxamide;hydrochloride (PubChem CID 129278953) has the molecular formula C23H26Cl2F2N6O and a molecular weight of 511.40 g/mol. Its IUPAC name is (2R)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4,4-difluoropyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2R)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4,4-difluoropyrrolidine-2-carboxamide;hydrochloride
PubChem CID129278953
Molecular FormulaC23H26Cl2F2N6O
Molecular Weight511.40 g/mol
Exact Mass510.15
IUPAC Name(2R)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4,4-difluoropyrrolidine-2-carboxamide;hydrochloride
SMILESCl.O=C(N[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1)[C@H]1CC(F)(F)CN1
InChIInChI=1S/C23H25ClF2N6O.ClH/c24-17-11-28-22(32-20(17)16-10-27-18-7-2-1-6-15(16)18)31-14-5-3-4-13(8-14)30-21(33)19-9-23(25,26)12-29-19;/h1-2,6-7,10-11,13-14,19,27,29H,3-5,8-9,12H2,(H,30,33)(H,28,31,32);1H/t13-,14+,19+;/m0./s1
InChIKeyRPVBKDHMANJJGT-LAKIJDFMSA-N
XLogP4.54
TPSA94.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.40
LogP ≤ 54.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2R)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4,4-difluoropyrrolidine-2-carboxamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4,4-difluoropyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of (2R)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4,4-difluoropyrrolidine-2-carboxamide;hydrochloride (CID 129278953) is (2R)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4,4-difluoropyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for (2R)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4,4-difluoropyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for (2R)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4,4-difluoropyrrolidine-2-carboxamide;hydrochloride is Cl.O=C(N[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1)[C@H]1CC(F)(F)CN1.
What is the InChIKey of (2R)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4,4-difluoropyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is RPVBKDHMANJJGT-LAKIJDFMSA-N. The full InChI is InChI=1S/C23H25ClF2N6O.ClH/c24-17-11-28-22(32-20(17)16-10-27-18-7-2-1-6-15(16)18)31-14-5-3-4-13(8-14)30-21(33)19-9-23(25,26)12-29-19;/h1-2,6-7,10-11,13-14,19,27,29H,3-5,8-9,12H2,(H,30,33)(H,28,31,32);1H/t13-,14+,19+;/m0./s1.
What are the key properties of (2R)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4,4-difluoropyrrolidine-2-carboxamide;hydrochloride?
(2R)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4,4-difluoropyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 511.40 g/mol, XLogP of 4.54, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4,4-difluoropyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 129278953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).