1-(cyclohexylmethyl)-3-[(3S,4S,5R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-methoxy-2-pyridinyl)-5-methyl-2-oxopyrrolidin-3-yl]urea

C26H32F2N4O4 — CID 169075863

IUPAC1-(cyclohexylmethyl)-3-[(3S,4S,5R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-methoxy-2-pyridinyl)-5-methyl-2-oxopyrrolidin-3-yl]urea
SMILESCOc1cc(F)c([C@H]2[C@H](NC(=O)NCC3CCCCC3)C(=O)N(c3ncccc3OC)[C@@H]2C)c(F)c1
InChIInChI=1S/C26H32F2N4O4/c1-15-21(22-18(27)12-17(35-2)13-19(22)28)23(31-26(34)30-14-16-8-5-4-6-9-16)25(33)32(15)24-20(36-3)10-7-11-29-24/h7,10-13,15-16,21,23H,4-6,8-9,14H2,1-3H3,(H2,30,31,34)/t15-,21+,23+/m1/s1
InChIKeyDILRMHFSXDPGML-XFEVJDRUSA-N
MW502.56 g/mol
LogP4.14
Rot. Bonds7

About 1-(cyclohexylmethyl)-3-[(3S,4S,5R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-methoxy-2-pyridinyl)-5-methyl-2-oxopyrrolidin-3-yl]urea

1-(cyclohexylmethyl)-3-[(3S,4S,5R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-methoxy-2-pyridinyl)-5-methyl-2-oxopyrrolidin-3-yl]urea (PubChem CID 169075863) has the molecular formula C26H32F2N4O4 and a molecular weight of 502.56 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)-3-[(3S,4S,5R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-methoxy-2-pyridinyl)-5-methyl-2-oxopyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(cyclohexylmethyl)-3-[(3S,4S,5R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-methoxy-2-pyridinyl)-5-methyl-2-oxopyrrolidin-3-yl]urea
PubChem CID169075863
Molecular FormulaC26H32F2N4O4
Molecular Weight502.56 g/mol
Exact Mass502.24
IUPAC Name1-(cyclohexylmethyl)-3-[(3S,4S,5R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-methoxy-2-pyridinyl)-5-methyl-2-oxopyrrolidin-3-yl]urea
SMILESCOc1cc(F)c([C@H]2[C@H](NC(=O)NCC3CCCCC3)C(=O)N(c3ncccc3OC)[C@@H]2C)c(F)c1
InChIInChI=1S/C26H32F2N4O4/c1-15-21(22-18(27)12-17(35-2)13-19(22)28)23(31-26(34)30-14-16-8-5-4-6-9-16)25(33)32(15)24-20(36-3)10-7-11-29-24/h7,10-13,15-16,21,23H,4-6,8-9,14H2,1-3H3,(H2,30,31,34)/t15-,21+,23+/m1/s1
InChIKeyDILRMHFSXDPGML-XFEVJDRUSA-N
XLogP4.14
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.56
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylmethyl)-3-[(3S,4S,5R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-methoxy-2-pyridinyl)-5-methyl-2-oxopyrrolidin-3-yl]urea?
The IUPAC name of 1-(cyclohexylmethyl)-3-[(3S,4S,5R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-methoxy-2-pyridinyl)-5-methyl-2-oxopyrrolidin-3-yl]urea (CID 169075863) is 1-(cyclohexylmethyl)-3-[(3S,4S,5R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-methoxy-2-pyridinyl)-5-methyl-2-oxopyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(cyclohexylmethyl)-3-[(3S,4S,5R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-methoxy-2-pyridinyl)-5-methyl-2-oxopyrrolidin-3-yl]urea?
The canonical SMILES for 1-(cyclohexylmethyl)-3-[(3S,4S,5R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-methoxy-2-pyridinyl)-5-methyl-2-oxopyrrolidin-3-yl]urea is COc1cc(F)c([C@H]2[C@H](NC(=O)NCC3CCCCC3)C(=O)N(c3ncccc3OC)[C@@H]2C)c(F)c1.
What is the InChIKey of 1-(cyclohexylmethyl)-3-[(3S,4S,5R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-methoxy-2-pyridinyl)-5-methyl-2-oxopyrrolidin-3-yl]urea?
The InChIKey is DILRMHFSXDPGML-XFEVJDRUSA-N. The full InChI is InChI=1S/C26H32F2N4O4/c1-15-21(22-18(27)12-17(35-2)13-19(22)28)23(31-26(34)30-14-16-8-5-4-6-9-16)25(33)32(15)24-20(36-3)10-7-11-29-24/h7,10-13,15-16,21,23H,4-6,8-9,14H2,1-3H3,(H2,30,31,34)/t15-,21+,23+/m1/s1.
What are the key properties of 1-(cyclohexylmethyl)-3-[(3S,4S,5R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-methoxy-2-pyridinyl)-5-methyl-2-oxopyrrolidin-3-yl]urea?
1-(cyclohexylmethyl)-3-[(3S,4S,5R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-methoxy-2-pyridinyl)-5-methyl-2-oxopyrrolidin-3-yl]urea has a molecular weight of 502.56 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylmethyl)-3-[(3S,4S,5R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-methoxy-2-pyridinyl)-5-methyl-2-oxopyrrolidin-3-yl]urea is sourced from PubChem (CID 169075863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).