bis((1R)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide);deuterioethane;methane

C51H62Cl2F4N10O2 — CID 160588267

IUPACbis((1R)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide);deuterioethane;methane
SMILESC.O=C(N[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1)[C@@H]1CCC(F)(F)C1.O=C(N[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1)[C@@H]1CCC(F)(F)C1.[2H]CC
InChIInChI=1S/2C24H26ClF2N5O.C2H6.CH4/c2*25-19-13-29-23(32-21(19)18-12-28-20-7-2-1-6-17(18)20)31-16-5-3-4-15(10-16)30-22(33)14-8-9-24(26,27)11-14;1-2;/h2*1-2,6-7,12-16,28H,3-5,8-11H2,(H,30,33)(H,29,31,32);1-2H3;1H4/t2*14-,15+,16-;;/m11../s1/i;;1D;
InChIKeyRCRFRJIHDURXGX-FMSSRBFQSA-N
MW995.03 g/mol
LogP12.77
Rot. Bonds10

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

bis((1R)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide);deuterioethane;methane (PubChem CID 160588267) has the molecular formula C51H62Cl2F4N10O2 and a molecular weight of 995.03 g/mol. Its IUPAC name is bis((1R)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide);deuterioethane;methane.

Molecular Properties

Compound Namebis((1R)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide);deuterioethane;methane
PubChem CID160588267
Molecular FormulaC51H62Cl2F4N10O2
Molecular Weight995.03 g/mol
Exact Mass993.44
IUPAC Namebis((1R)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide);deuterioethane;methane
SMILESC.O=C(N[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1)[C@@H]1CCC(F)(F)C1.O=C(N[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1)[C@@H]1CCC(F)(F)C1.[2H]CC
InChIInChI=1S/2C24H26ClF2N5O.C2H6.CH4/c2*25-19-13-29-23(32-21(19)18-12-28-20-7-2-1-6-17(18)20)31-16-5-3-4-15(10-16)30-22(33)14-8-9-24(26,27)11-14;1-2;/h2*1-2,6-7,12-16,28H,3-5,8-11H2,(H,30,33)(H,29,31,32);1-2H3;1H4/t2*14-,15+,16-;;/m11../s1/i;;1D;
InChIKeyRCRFRJIHDURXGX-FMSSRBFQSA-N
XLogP12.77
TPSA165.40 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500995.03
LogP ≤ 512.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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

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Related Compounds

N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
CID 91754660
(+/-)-4-amino-N-(3-(5-chloro-4-(1H-indol-3-yl)pyrimidin-2-ylamino)-5-fluorocyclohexyl)benzamide
CID 118033993
4-amino-N-((1R,3S,5S)-3-(5-chloro-4-(1H-indol-3-yl)pyrimidin-2-ylamino)-5-fluorocyclohexyl)benzamide
CID 121284459
(5S)-5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-2-one
CID 162667882
N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[[(E)-4-(dimethylamino)but-2-enoyl]amino]methyl]benzamide
CID 74220759
(1S,3R)-N-(4-aminophenyl)-3-(5-chloro-4-(1H-indol-3-yl)pyrimidin-2-ylamino)cyclohexanecarboxamide
CID 118034014
(2S)-N-[(1S)-2-[(3aR,6S,6aR)-4-(4-chloropyrimidin-2-yl)-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 45138406
(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 57598037
N-[2-[5-(4-chlorophenyl)pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide
CID 71184943
N-[2-[4-(4-chloropyrimidin-2-yl)-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 75096267
N-[2-[4-(4-chloropyrimidin-2-yl)-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5-tetrahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 87388859
(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-[2-(1H-indol-3-ylmethylamino)ethyl]propanamide
CID 117969437

Frequently Asked Questions

What is the IUPAC name of bis((1R)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide);deuterioethane;methane?
The IUPAC name of bis((1R)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide);deuterioethane;methane (CID 160588267) is bis((1R)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide);deuterioethane;methane.
What is the SMILES notation for bis((1R)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide);deuterioethane;methane?
The canonical SMILES for bis((1R)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide);deuterioethane;methane is C.O=C(N[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1)[C@@H]1CCC(F)(F)C1.O=C(N[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1)[C@@H]1CCC(F)(F)C1.[2H]CC.
What is the InChIKey of bis((1R)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide);deuterioethane;methane?
The InChIKey is RCRFRJIHDURXGX-FMSSRBFQSA-N. The full InChI is InChI=1S/2C24H26ClF2N5O.C2H6.CH4/c2*25-19-13-29-23(32-21(19)18-12-28-20-7-2-1-6-17(18)20)31-16-5-3-4-15(10-16)30-22(33)14-8-9-24(26,27)11-14;1-2;/h2*1-2,6-7,12-16,28H,3-5,8-11H2,(H,30,33)(H,29,31,32);1-2H3;1H4/t2*14-,15+,16-;;/m11../s1/i;;1D;.
What are the key properties of bis((1R)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide);deuterioethane;methane?
bis((1R)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide);deuterioethane;methane has a molecular weight of 995.03 g/mol, XLogP of 12.77, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis((1R)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide);deuterioethane;methane is sourced from PubChem (CID 160588267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).