N-[(1R)-1-[5-[2-[N-[amino(methyl)amino]-N'-methylcarbamimidoyl]-5-chloro-3-fluorophenyl]-3-fluoro-2-pyridinyl]ethyl]-4,4-difluoro-1-hydroxycyclohexane-1-carboxamide

C23H27ClF4N6O2 — CID 143958533

IUPACN-[(1R)-1-[5-[2-[N-[amino(methyl)amino]-N'-methylcarbamimidoyl]-5-chloro-3-fluorophenyl]-3-fluoro-2-pyridinyl]ethyl]-4,4-difluoro-1-hydroxycyclohexane-1-carboxamide
SMILESC/N=C(\NN(C)N)c1c(F)cc(Cl)cc1-c1cnc([C@@H](C)NC(=O)C2(O)CCC(F)(F)CC2)c(F)c1
InChIInChI=1S/C23H27ClF4N6O2/c1-12(32-21(35)22(36)4-6-23(27,28)7-5-22)19-17(26)8-13(11-31-19)15-9-14(24)10-16(25)18(15)20(30-2)33-34(3)29/h8-12,36H,4-7,29H2,1-3H3,(H,30,33)(H,32,35)/t12-/m1/s1
InChIKeySLNIGSKXQDHBMC-GFCCVEGCSA-N
MW530.95 g/mol
LogP3.48
Rot. Bonds6

About N-[(1R)-1-[5-[2-[N-[amino(methyl)amino]-N'-methylcarbamimidoyl]-5-chloro-3-fluorophenyl]-3-fluoro-2-pyridinyl]ethyl]-4,4-difluoro-1-hydroxycyclohexane-1-carboxamide

N-[(1R)-1-[5-[2-[N-[amino(methyl)amino]-N'-methylcarbamimidoyl]-5-chloro-3-fluorophenyl]-3-fluoro-2-pyridinyl]ethyl]-4,4-difluoro-1-hydroxycyclohexane-1-carboxamide (PubChem CID 143958533) has the molecular formula C23H27ClF4N6O2 and a molecular weight of 530.95 g/mol. Its IUPAC name is N-[(1R)-1-[5-[2-[N-[amino(methyl)amino]-N'-methylcarbamimidoyl]-5-chloro-3-fluorophenyl]-3-fluoro-2-pyridinyl]ethyl]-4,4-difluoro-1-hydroxycyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[5-[2-[N-[amino(methyl)amino]-N'-methylcarbamimidoyl]-5-chloro-3-fluorophenyl]-3-fluoro-2-pyridinyl]ethyl]-4,4-difluoro-1-hydroxycyclohexane-1-carboxamide
PubChem CID143958533
Molecular FormulaC23H27ClF4N6O2
Molecular Weight530.95 g/mol
Exact Mass530.18
IUPAC NameN-[(1R)-1-[5-[2-[N-[amino(methyl)amino]-N'-methylcarbamimidoyl]-5-chloro-3-fluorophenyl]-3-fluoro-2-pyridinyl]ethyl]-4,4-difluoro-1-hydroxycyclohexane-1-carboxamide
SMILESC/N=C(\NN(C)N)c1c(F)cc(Cl)cc1-c1cnc([C@@H](C)NC(=O)C2(O)CCC(F)(F)CC2)c(F)c1
InChIInChI=1S/C23H27ClF4N6O2/c1-12(32-21(35)22(36)4-6-23(27,28)7-5-22)19-17(26)8-13(11-31-19)15-9-14(24)10-16(25)18(15)20(30-2)33-34(3)29/h8-12,36H,4-7,29H2,1-3H3,(H,30,33)(H,32,35)/t12-/m1/s1
InChIKeySLNIGSKXQDHBMC-GFCCVEGCSA-N
XLogP3.48
TPSA115.87 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.95
LogP ≤ 53.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(1R)-1-[5-(2,5-dichloro-3-fluorophenyl)-3-fluoro-2-pyridinyl]ethyl]-3-[(2-methoxyacetyl)amino]urea
CID 70858835
1-[1-[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-3-fluoro-2-pyridinyl]ethyl]-3-(2-methylpropanoylamino)urea
CID 90721230
methyl 2-[6-[(1R)-1-aminoethyl]-5-fluoro-3-pyridinyl]-4,6-dichlorobenzoate;hydrochloride
CID 173089795
9H-fluoren-9-ylmethyl N-[3-[[(1R)-1-[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-3-fluoro-2-pyridinyl]ethyl]carbamoyl]oxetan-3-yl]carbamate
CID 86667252
3-[1-[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-3-fluoro-2-pyridinyl]ethyl]-1-(3,3-difluorobut-1-en-2-yloxy)-1-ethylurea
CID 90706567
1-[(1R)-1-[5-[5-chloro-2-(2,2-difluoroethoxy)-3-fluorophenyl]-3-fluoro-2-pyridinyl]ethyl]-3-(4,5-dihydro-1,2-oxazole-5-carbonylamino)urea
CID 89039159
N-[1-[[(1R)-1-[5-(3,5-dichloro-2-ethoxyphenyl)-3-fluoro-2-pyridinyl]ethyl]carbamoyl]cyclopropyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 11489283
5-amino-N-[3-[[(1R)-1-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]carbamoyl]oxetan-3-yl]pyridine-3-carboxamide
CID 57382965
1-acetamido-3-[1-[5-[3,5-dichloro-2-(4-fluoropyrazol-1-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]urea
CID 91079653
N-[(1R)-1-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-3-[(2-methoxyacetyl)amino]oxetane-3-carboxamide
CID 57382878
1-[(1R)-1-[5-[5-chloro-2-(5-chlorothiophen-2-yl)-3-fluorophenyl]-3-fluoro-2-pyridinyl]ethyl]-3-[(2,2,2-trifluoroacetyl)amino]urea
CID 89039222
N-[1-[[(1R)-1-[5-(3,5-dichloro-2-ethoxyphenyl)-3-fluoro-2-pyridinyl]ethyl]carbamoyl]cyclopropyl]-3-methoxy-1,2-oxazole-5-carboxamide
CID 11318641

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[5-[2-[N-[amino(methyl)amino]-N'-methylcarbamimidoyl]-5-chloro-3-fluorophenyl]-3-fluoro-2-pyridinyl]ethyl]-4,4-difluoro-1-hydroxycyclohexane-1-carboxamide?
The IUPAC name of N-[(1R)-1-[5-[2-[N-[amino(methyl)amino]-N'-methylcarbamimidoyl]-5-chloro-3-fluorophenyl]-3-fluoro-2-pyridinyl]ethyl]-4,4-difluoro-1-hydroxycyclohexane-1-carboxamide (CID 143958533) is N-[(1R)-1-[5-[2-[N-[amino(methyl)amino]-N'-methylcarbamimidoyl]-5-chloro-3-fluorophenyl]-3-fluoro-2-pyridinyl]ethyl]-4,4-difluoro-1-hydroxycyclohexane-1-carboxamide.
What is the SMILES notation for N-[(1R)-1-[5-[2-[N-[amino(methyl)amino]-N'-methylcarbamimidoyl]-5-chloro-3-fluorophenyl]-3-fluoro-2-pyridinyl]ethyl]-4,4-difluoro-1-hydroxycyclohexane-1-carboxamide?
The canonical SMILES for N-[(1R)-1-[5-[2-[N-[amino(methyl)amino]-N'-methylcarbamimidoyl]-5-chloro-3-fluorophenyl]-3-fluoro-2-pyridinyl]ethyl]-4,4-difluoro-1-hydroxycyclohexane-1-carboxamide is C/N=C(\NN(C)N)c1c(F)cc(Cl)cc1-c1cnc([C@@H](C)NC(=O)C2(O)CCC(F)(F)CC2)c(F)c1.
What is the InChIKey of N-[(1R)-1-[5-[2-[N-[amino(methyl)amino]-N'-methylcarbamimidoyl]-5-chloro-3-fluorophenyl]-3-fluoro-2-pyridinyl]ethyl]-4,4-difluoro-1-hydroxycyclohexane-1-carboxamide?
The InChIKey is SLNIGSKXQDHBMC-GFCCVEGCSA-N. The full InChI is InChI=1S/C23H27ClF4N6O2/c1-12(32-21(35)22(36)4-6-23(27,28)7-5-22)19-17(26)8-13(11-31-19)15-9-14(24)10-16(25)18(15)20(30-2)33-34(3)29/h8-12,36H,4-7,29H2,1-3H3,(H,30,33)(H,32,35)/t12-/m1/s1.
What are the key properties of N-[(1R)-1-[5-[2-[N-[amino(methyl)amino]-N'-methylcarbamimidoyl]-5-chloro-3-fluorophenyl]-3-fluoro-2-pyridinyl]ethyl]-4,4-difluoro-1-hydroxycyclohexane-1-carboxamide?
N-[(1R)-1-[5-[2-[N-[amino(methyl)amino]-N'-methylcarbamimidoyl]-5-chloro-3-fluorophenyl]-3-fluoro-2-pyridinyl]ethyl]-4,4-difluoro-1-hydroxycyclohexane-1-carboxamide has a molecular weight of 530.95 g/mol, XLogP of 3.48, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[5-[2-[N-[amino(methyl)amino]-N'-methylcarbamimidoyl]-5-chloro-3-fluorophenyl]-3-fluoro-2-pyridinyl]ethyl]-4,4-difluoro-1-hydroxycyclohexane-1-carboxamide is sourced from PubChem (CID 143958533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).