6-[[[(2R)-1-acetyl-4-[4-(difluoromethoxy)-3-pyridin-4-yloxyphenyl]pyrrolidine-2-carbonyl]amino]methyl]-N-cyclohexyl-N-(cyclopropylmethyl)pyridine-2-carboxamide

C36H41F2N5O5 — CID 166820558

IUPAC6-[[[(2R)-1-acetyl-4-[4-(difluoromethoxy)-3-pyridin-4-yloxyphenyl]pyrrolidine-2-carbonyl]amino]methyl]-N-cyclohexyl-N-(cyclopropylmethyl)pyridine-2-carboxamide
SMILESCC(=O)N1CC(c2ccc(OC(F)F)c(Oc3ccncc3)c2)C[C@@H]1C(=O)NCc1cccc(C(=O)N(CC2CC2)C2CCCCC2)n1
InChIInChI=1S/C36H41F2N5O5/c1-23(44)42-22-26(25-12-13-32(48-36(37)38)33(19-25)47-29-14-16-39-17-15-29)18-31(42)34(45)40-20-27-6-5-9-30(41-27)35(46)43(21-24-10-11-24)28-7-3-2-4-8-28/h5-6,9,12-17,19,24,26,28,31,36H,2-4,7-8,10-11,18,20-22H2,1H3,(H,40,45)/t26?,31-/m1/s1
InChIKeyRGCSVRVRBSEQFR-VALFACCDSA-N
MW661.75 g/mol
LogP6.08
Rot. Bonds12

About 6-[[[(2R)-1-acetyl-4-[4-(difluoromethoxy)-3-pyridin-4-yloxyphenyl]pyrrolidine-2-carbonyl]amino]methyl]-N-cyclohexyl-N-(cyclopropylmethyl)pyridine-2-carboxamide

6-[[[(2R)-1-acetyl-4-[4-(difluoromethoxy)-3-pyridin-4-yloxyphenyl]pyrrolidine-2-carbonyl]amino]methyl]-N-cyclohexyl-N-(cyclopropylmethyl)pyridine-2-carboxamide (PubChem CID 166820558) has the molecular formula C36H41F2N5O5 and a molecular weight of 661.75 g/mol. Its IUPAC name is 6-[[[(2R)-1-acetyl-4-[4-(difluoromethoxy)-3-pyridin-4-yloxyphenyl]pyrrolidine-2-carbonyl]amino]methyl]-N-cyclohexyl-N-(cyclopropylmethyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name6-[[[(2R)-1-acetyl-4-[4-(difluoromethoxy)-3-pyridin-4-yloxyphenyl]pyrrolidine-2-carbonyl]amino]methyl]-N-cyclohexyl-N-(cyclopropylmethyl)pyridine-2-carboxamide
PubChem CID166820558
Molecular FormulaC36H41F2N5O5
Molecular Weight661.75 g/mol
Exact Mass661.31
IUPAC Name6-[[[(2R)-1-acetyl-4-[4-(difluoromethoxy)-3-pyridin-4-yloxyphenyl]pyrrolidine-2-carbonyl]amino]methyl]-N-cyclohexyl-N-(cyclopropylmethyl)pyridine-2-carboxamide
SMILESCC(=O)N1CC(c2ccc(OC(F)F)c(Oc3ccncc3)c2)C[C@@H]1C(=O)NCc1cccc(C(=O)N(CC2CC2)C2CCCCC2)n1
InChIInChI=1S/C36H41F2N5O5/c1-23(44)42-22-26(25-12-13-32(48-36(37)38)33(19-25)47-29-14-16-39-17-15-29)18-31(42)34(45)40-20-27-6-5-9-30(41-27)35(46)43(21-24-10-11-24)28-7-3-2-4-8-28/h5-6,9,12-17,19,24,26,28,31,36H,2-4,7-8,10-11,18,20-22H2,1H3,(H,40,45)/t26?,31-/m1/s1
InChIKeyRGCSVRVRBSEQFR-VALFACCDSA-N
XLogP6.08
TPSA113.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.75
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[[[(2R)-1-acetyl-4-[4-(difluoromethoxy)-3-pyridin-4-yloxyphenyl]pyrrolidine-2-carbonyl]amino]methyl]-N-cyclohexyl-N-(cyclopropylmethyl)pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[[(2R)-1-acetyl-4-[4-(difluoromethoxy)-3-pyridin-4-yloxyphenyl]pyrrolidine-2-carbonyl]amino]methyl]-N-cyclohexyl-N-(cyclopropylmethyl)pyridine-2-carboxamide?
The IUPAC name of 6-[[[(2R)-1-acetyl-4-[4-(difluoromethoxy)-3-pyridin-4-yloxyphenyl]pyrrolidine-2-carbonyl]amino]methyl]-N-cyclohexyl-N-(cyclopropylmethyl)pyridine-2-carboxamide (CID 166820558) is 6-[[[(2R)-1-acetyl-4-[4-(difluoromethoxy)-3-pyridin-4-yloxyphenyl]pyrrolidine-2-carbonyl]amino]methyl]-N-cyclohexyl-N-(cyclopropylmethyl)pyridine-2-carboxamide.
What is the SMILES notation for 6-[[[(2R)-1-acetyl-4-[4-(difluoromethoxy)-3-pyridin-4-yloxyphenyl]pyrrolidine-2-carbonyl]amino]methyl]-N-cyclohexyl-N-(cyclopropylmethyl)pyridine-2-carboxamide?
The canonical SMILES for 6-[[[(2R)-1-acetyl-4-[4-(difluoromethoxy)-3-pyridin-4-yloxyphenyl]pyrrolidine-2-carbonyl]amino]methyl]-N-cyclohexyl-N-(cyclopropylmethyl)pyridine-2-carboxamide is CC(=O)N1CC(c2ccc(OC(F)F)c(Oc3ccncc3)c2)C[C@@H]1C(=O)NCc1cccc(C(=O)N(CC2CC2)C2CCCCC2)n1.
What is the InChIKey of 6-[[[(2R)-1-acetyl-4-[4-(difluoromethoxy)-3-pyridin-4-yloxyphenyl]pyrrolidine-2-carbonyl]amino]methyl]-N-cyclohexyl-N-(cyclopropylmethyl)pyridine-2-carboxamide?
The InChIKey is RGCSVRVRBSEQFR-VALFACCDSA-N. The full InChI is InChI=1S/C36H41F2N5O5/c1-23(44)42-22-26(25-12-13-32(48-36(37)38)33(19-25)47-29-14-16-39-17-15-29)18-31(42)34(45)40-20-27-6-5-9-30(41-27)35(46)43(21-24-10-11-24)28-7-3-2-4-8-28/h5-6,9,12-17,19,24,26,28,31,36H,2-4,7-8,10-11,18,20-22H2,1H3,(H,40,45)/t26?,31-/m1/s1.
What are the key properties of 6-[[[(2R)-1-acetyl-4-[4-(difluoromethoxy)-3-pyridin-4-yloxyphenyl]pyrrolidine-2-carbonyl]amino]methyl]-N-cyclohexyl-N-(cyclopropylmethyl)pyridine-2-carboxamide?
6-[[[(2R)-1-acetyl-4-[4-(difluoromethoxy)-3-pyridin-4-yloxyphenyl]pyrrolidine-2-carbonyl]amino]methyl]-N-cyclohexyl-N-(cyclopropylmethyl)pyridine-2-carboxamide has a molecular weight of 661.75 g/mol, XLogP of 6.08, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[(2R)-1-acetyl-4-[4-(difluoromethoxy)-3-pyridin-4-yloxyphenyl]pyrrolidine-2-carbonyl]amino]methyl]-N-cyclohexyl-N-(cyclopropylmethyl)pyridine-2-carboxamide is sourced from PubChem (CID 166820558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).