1-[6-[[(1R)-1-(5-fluoro-2-phenylmethoxyphenyl)ethyl]amino]-3-nitro-2-pyridinyl]-3-(4-hydroxycyclohexyl)urea

C27H30FN5O5 — CID 175143096

IUPAC1-[6-[[(1R)-1-(5-fluoro-2-phenylmethoxyphenyl)ethyl]amino]-3-nitro-2-pyridinyl]-3-(4-hydroxycyclohexyl)urea
SMILESC[C@@H](Nc1ccc([N+](=O)[O-])c(NC(=O)NC2CCC(O)CC2)n1)c1cc(F)ccc1OCc1ccccc1
InChIInChI=1S/C27H30FN5O5/c1-17(22-15-19(28)7-13-24(22)38-16-18-5-3-2-4-6-18)29-25-14-12-23(33(36)37)26(31-25)32-27(35)30-20-8-10-21(34)11-9-20/h2-7,12-15,17,20-21,34H,8-11,16H2,1H3,(H3,29,30,31,32,35)/t17-,20?,21?/m1/s1
InChIKeyLNEFPUWCQQONEB-MDMXATFFSA-N
MW523.57 g/mol
LogP5.31
Rot. Bonds9

About 1-[6-[[(1R)-1-(5-fluoro-2-phenylmethoxyphenyl)ethyl]amino]-3-nitro-2-pyridinyl]-3-(4-hydroxycyclohexyl)urea

1-[6-[[(1R)-1-(5-fluoro-2-phenylmethoxyphenyl)ethyl]amino]-3-nitro-2-pyridinyl]-3-(4-hydroxycyclohexyl)urea (PubChem CID 175143096) has the molecular formula C27H30FN5O5 and a molecular weight of 523.57 g/mol. Its IUPAC name is 1-[6-[[(1R)-1-(5-fluoro-2-phenylmethoxyphenyl)ethyl]amino]-3-nitro-2-pyridinyl]-3-(4-hydroxycyclohexyl)urea.

Molecular Properties

Compound Name1-[6-[[(1R)-1-(5-fluoro-2-phenylmethoxyphenyl)ethyl]amino]-3-nitro-2-pyridinyl]-3-(4-hydroxycyclohexyl)urea
PubChem CID175143096
Molecular FormulaC27H30FN5O5
Molecular Weight523.57 g/mol
Exact Mass523.22
IUPAC Name1-[6-[[(1R)-1-(5-fluoro-2-phenylmethoxyphenyl)ethyl]amino]-3-nitro-2-pyridinyl]-3-(4-hydroxycyclohexyl)urea
SMILESC[C@@H](Nc1ccc([N+](=O)[O-])c(NC(=O)NC2CCC(O)CC2)n1)c1cc(F)ccc1OCc1ccccc1
InChIInChI=1S/C27H30FN5O5/c1-17(22-15-19(28)7-13-24(22)38-16-18-5-3-2-4-6-18)29-25-14-12-23(33(36)37)26(31-25)32-27(35)30-20-8-10-21(34)11-9-20/h2-7,12-15,17,20-21,34H,8-11,16H2,1H3,(H3,29,30,31,32,35)/t17-,20?,21?/m1/s1
InChIKeyLNEFPUWCQQONEB-MDMXATFFSA-N
XLogP5.31
TPSA138.65 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.57
LogP ≤ 55.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-nitro-2-pyridinyl]-3-(4-hydroxycyclohexyl)urea
CID 175134138
(2R)-N-cyclopentyl-2-(5-fluoro-2-nitrophenoxy)propanamide
CID 2631804
1-cyclopropyl-3-[4-(4-nitronaphthalen-1-yl)oxy-2-pyridinyl]urea
CID 67451632
1-(4-ethoxy-3-fluorophenyl)-3-(4-hydroxycyclohexyl)urea
CID 110900571
bis(3-nitro-4-phenylmethoxyphenyl)methanone
CID 21234669
1-[4-fluoro-2-[1-(3-methoxy-4-nitroanilino)ethyl]phenyl]piperidin-4-ol
CID 133454308
1-(4-hydroxycyclohexyl)-3-phenylmethoxyurea
CID 47217884
1-[2-(difluoromethoxy)-4-fluorophenyl]-3-(4-hydroxycyclohexyl)urea
CID 75533935
N-cyclopropyl-1-(2-methylpropyl)-4-phenylmethoxyindole-2-carboxamide
CID 42807240
4-fluoro-2-[(3-fluorophenyl)methoxy]-1-nitrobenzene
CID 78767325
N-cyclopropyl-4-fluoro-2-nitrobenzamide
CID 112698911
N-[4-(5-fluoro-2-nitrophenoxy)cyclohexyl]acetamide
CID 58421485

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[(1R)-1-(5-fluoro-2-phenylmethoxyphenyl)ethyl]amino]-3-nitro-2-pyridinyl]-3-(4-hydroxycyclohexyl)urea?
The IUPAC name of 1-[6-[[(1R)-1-(5-fluoro-2-phenylmethoxyphenyl)ethyl]amino]-3-nitro-2-pyridinyl]-3-(4-hydroxycyclohexyl)urea (CID 175143096) is 1-[6-[[(1R)-1-(5-fluoro-2-phenylmethoxyphenyl)ethyl]amino]-3-nitro-2-pyridinyl]-3-(4-hydroxycyclohexyl)urea.
What is the SMILES notation for 1-[6-[[(1R)-1-(5-fluoro-2-phenylmethoxyphenyl)ethyl]amino]-3-nitro-2-pyridinyl]-3-(4-hydroxycyclohexyl)urea?
The canonical SMILES for 1-[6-[[(1R)-1-(5-fluoro-2-phenylmethoxyphenyl)ethyl]amino]-3-nitro-2-pyridinyl]-3-(4-hydroxycyclohexyl)urea is C[C@@H](Nc1ccc([N+](=O)[O-])c(NC(=O)NC2CCC(O)CC2)n1)c1cc(F)ccc1OCc1ccccc1.
What is the InChIKey of 1-[6-[[(1R)-1-(5-fluoro-2-phenylmethoxyphenyl)ethyl]amino]-3-nitro-2-pyridinyl]-3-(4-hydroxycyclohexyl)urea?
The InChIKey is LNEFPUWCQQONEB-MDMXATFFSA-N. The full InChI is InChI=1S/C27H30FN5O5/c1-17(22-15-19(28)7-13-24(22)38-16-18-5-3-2-4-6-18)29-25-14-12-23(33(36)37)26(31-25)32-27(35)30-20-8-10-21(34)11-9-20/h2-7,12-15,17,20-21,34H,8-11,16H2,1H3,(H3,29,30,31,32,35)/t17-,20?,21?/m1/s1.
What are the key properties of 1-[6-[[(1R)-1-(5-fluoro-2-phenylmethoxyphenyl)ethyl]amino]-3-nitro-2-pyridinyl]-3-(4-hydroxycyclohexyl)urea?
1-[6-[[(1R)-1-(5-fluoro-2-phenylmethoxyphenyl)ethyl]amino]-3-nitro-2-pyridinyl]-3-(4-hydroxycyclohexyl)urea has a molecular weight of 523.57 g/mol, XLogP of 5.31, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[(1R)-1-(5-fluoro-2-phenylmethoxyphenyl)ethyl]amino]-3-nitro-2-pyridinyl]-3-(4-hydroxycyclohexyl)urea is sourced from PubChem (CID 175143096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).