1-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-5-methyl-2-oxo-1-(3-propan-2-yloxy-2-pyridinyl)pyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea

C28H34F4N4O4 — CID 169075837

IUPAC1-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-5-methyl-2-oxo-1-(3-propan-2-yloxy-2-pyridinyl)pyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea
SMILESCOc1cc(F)c([C@H]2[C@H](NC(=O)NC3CCC(C(F)F)CC3)C(=O)N(c3ncccc3OC(C)C)[C@H]2C)c(F)c1
InChIInChI=1S/C28H34F4N4O4/c1-14(2)40-21-6-5-11-33-26(21)36-15(3)22(23-19(29)12-18(39-4)13-20(23)30)24(27(36)37)35-28(38)34-17-9-7-16(8-10-17)25(31)32/h5-6,11-17,22,24-25H,7-10H2,1-4H3,(H2,34,35,38)/t15-,16?,17?,22-,24-/m0/s1
InChIKeyFAWZNRRRLLKUQO-PLDKUKFMSA-N
MW566.60 g/mol
LogP5.17
Rot. Bonds8

About 1-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-5-methyl-2-oxo-1-(3-propan-2-yloxy-2-pyridinyl)pyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea

1-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-5-methyl-2-oxo-1-(3-propan-2-yloxy-2-pyridinyl)pyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea (PubChem CID 169075837) has the molecular formula C28H34F4N4O4 and a molecular weight of 566.60 g/mol. Its IUPAC name is 1-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-5-methyl-2-oxo-1-(3-propan-2-yloxy-2-pyridinyl)pyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea.

Molecular Properties

Compound Name1-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-5-methyl-2-oxo-1-(3-propan-2-yloxy-2-pyridinyl)pyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea
PubChem CID169075837
Molecular FormulaC28H34F4N4O4
Molecular Weight566.60 g/mol
Exact Mass566.25
IUPAC Name1-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-5-methyl-2-oxo-1-(3-propan-2-yloxy-2-pyridinyl)pyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea
SMILESCOc1cc(F)c([C@H]2[C@H](NC(=O)NC3CCC(C(F)F)CC3)C(=O)N(c3ncccc3OC(C)C)[C@H]2C)c(F)c1
InChIInChI=1S/C28H34F4N4O4/c1-14(2)40-21-6-5-11-33-26(21)36-15(3)22(23-19(29)12-18(39-4)13-20(23)30)24(27(36)37)35-28(38)34-17-9-7-16(8-10-17)25(31)32/h5-6,11-17,22,24-25H,7-10H2,1-4H3,(H2,34,35,38)/t15-,16?,17?,22-,24-/m0/s1
InChIKeyFAWZNRRRLLKUQO-PLDKUKFMSA-N
XLogP5.17
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.60
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-5-methyl-2-oxo-1-(3-propan-2-yloxy-2-pyridinyl)pyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea?
The IUPAC name of 1-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-5-methyl-2-oxo-1-(3-propan-2-yloxy-2-pyridinyl)pyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea (CID 169075837) is 1-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-5-methyl-2-oxo-1-(3-propan-2-yloxy-2-pyridinyl)pyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea.
What is the SMILES notation for 1-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-5-methyl-2-oxo-1-(3-propan-2-yloxy-2-pyridinyl)pyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea?
The canonical SMILES for 1-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-5-methyl-2-oxo-1-(3-propan-2-yloxy-2-pyridinyl)pyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea is COc1cc(F)c([C@H]2[C@H](NC(=O)NC3CCC(C(F)F)CC3)C(=O)N(c3ncccc3OC(C)C)[C@H]2C)c(F)c1.
What is the InChIKey of 1-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-5-methyl-2-oxo-1-(3-propan-2-yloxy-2-pyridinyl)pyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea?
The InChIKey is FAWZNRRRLLKUQO-PLDKUKFMSA-N. The full InChI is InChI=1S/C28H34F4N4O4/c1-14(2)40-21-6-5-11-33-26(21)36-15(3)22(23-19(29)12-18(39-4)13-20(23)30)24(27(36)37)35-28(38)34-17-9-7-16(8-10-17)25(31)32/h5-6,11-17,22,24-25H,7-10H2,1-4H3,(H2,34,35,38)/t15-,16?,17?,22-,24-/m0/s1.
What are the key properties of 1-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-5-methyl-2-oxo-1-(3-propan-2-yloxy-2-pyridinyl)pyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea?
1-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-5-methyl-2-oxo-1-(3-propan-2-yloxy-2-pyridinyl)pyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea has a molecular weight of 566.60 g/mol, XLogP of 5.17, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-5-methyl-2-oxo-1-(3-propan-2-yloxy-2-pyridinyl)pyrrolidin-3-yl]-3-[4-(difluoromethyl)cyclohexyl]urea is sourced from PubChem (CID 169075837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).