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

C23H25ClF2N6O — CID 123142022

IUPACN-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4,4-difluoropyrrolidine-2-carboxamide
SMILESO=C(NC1CCCC(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1)C1CC(F)(F)CN1
InChIInChI=1S/C23H25ClF2N6O/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)
InChIKeyOVQNHUKYEHPEGB-UHFFFAOYSA-N
MW474.94 g/mol
LogP4.11
Rot. Bonds5

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

N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4,4-difluoropyrrolidine-2-carboxamide (PubChem CID 123142022) has the molecular formula C23H25ClF2N6O and a molecular weight of 474.94 g/mol. Its IUPAC name is N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4,4-difluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4,4-difluoropyrrolidine-2-carboxamide
PubChem CID123142022
Molecular FormulaC23H25ClF2N6O
Molecular Weight474.94 g/mol
Exact Mass474.17
IUPAC NameN-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4,4-difluoropyrrolidine-2-carboxamide
SMILESO=C(NC1CCCC(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1)C1CC(F)(F)CN1
InChIInChI=1S/C23H25ClF2N6O/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)
InChIKeyOVQNHUKYEHPEGB-UHFFFAOYSA-N
XLogP4.11
TPSA94.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.94
LogP ≤ 54.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4,4-difluoropyrrolidine-2-carboxamide?
The IUPAC name of N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4,4-difluoropyrrolidine-2-carboxamide (CID 123142022) is N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4,4-difluoropyrrolidine-2-carboxamide.
What is the SMILES notation for N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4,4-difluoropyrrolidine-2-carboxamide?
The canonical SMILES for N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4,4-difluoropyrrolidine-2-carboxamide is O=C(NC1CCCC(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1)C1CC(F)(F)CN1.
What is the InChIKey of N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4,4-difluoropyrrolidine-2-carboxamide?
The InChIKey is OVQNHUKYEHPEGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClF2N6O/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).
What are the key properties of N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4,4-difluoropyrrolidine-2-carboxamide?
N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4,4-difluoropyrrolidine-2-carboxamide has a molecular weight of 474.94 g/mol, XLogP of 4.11, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4,4-difluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 123142022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).