[(3S)-1-[2-cyano-5-[[(1S)-1-cyclopropylethyl]carbamoyl]-3-[3-(difluoromethoxy)phenyl]-4-pyridinyl]-3-methylpyrrolidin-3-yl] carbamate

C25H27F2N5O4 — CID 175260132

IUPAC[(3S)-1-[2-cyano-5-[[(1S)-1-cyclopropylethyl]carbamoyl]-3-[3-(difluoromethoxy)phenyl]-4-pyridinyl]-3-methylpyrrolidin-3-yl] carbamate
SMILESC[C@H](NC(=O)c1cnc(C#N)c(-c2cccc(OC(F)F)c2)c1N1CC[C@](C)(OC(N)=O)C1)C1CC1
InChIInChI=1S/C25H27F2N5O4/c1-14(15-6-7-15)31-22(33)18-12-30-19(11-28)20(16-4-3-5-17(10-16)35-23(26)27)21(18)32-9-8-25(2,13-32)36-24(29)34/h3-5,10,12,14-15,23H,6-9,13H2,1-2H3,(H2,29,34)(H,31,33)/t14-,25-/m0/s1
InChIKeySUYKYXIUYOJNGJ-SXBQZSJRSA-N
MW499.52 g/mol
LogP3.81
Rot. Bonds8

About [(3S)-1-[2-cyano-5-[[(1S)-1-cyclopropylethyl]carbamoyl]-3-[3-(difluoromethoxy)phenyl]-4-pyridinyl]-3-methylpyrrolidin-3-yl] carbamate

[(3S)-1-[2-cyano-5-[[(1S)-1-cyclopropylethyl]carbamoyl]-3-[3-(difluoromethoxy)phenyl]-4-pyridinyl]-3-methylpyrrolidin-3-yl] carbamate (PubChem CID 175260132) has the molecular formula C25H27F2N5O4 and a molecular weight of 499.52 g/mol. Its IUPAC name is [(3S)-1-[2-cyano-5-[[(1S)-1-cyclopropylethyl]carbamoyl]-3-[3-(difluoromethoxy)phenyl]-4-pyridinyl]-3-methylpyrrolidin-3-yl] carbamate.

Molecular Properties

Compound Name[(3S)-1-[2-cyano-5-[[(1S)-1-cyclopropylethyl]carbamoyl]-3-[3-(difluoromethoxy)phenyl]-4-pyridinyl]-3-methylpyrrolidin-3-yl] carbamate
PubChem CID175260132
Molecular FormulaC25H27F2N5O4
Molecular Weight499.52 g/mol
Exact Mass499.20
IUPAC Name[(3S)-1-[2-cyano-5-[[(1S)-1-cyclopropylethyl]carbamoyl]-3-[3-(difluoromethoxy)phenyl]-4-pyridinyl]-3-methylpyrrolidin-3-yl] carbamate
SMILESC[C@H](NC(=O)c1cnc(C#N)c(-c2cccc(OC(F)F)c2)c1N1CC[C@](C)(OC(N)=O)C1)C1CC1
InChIInChI=1S/C25H27F2N5O4/c1-14(15-6-7-15)31-22(33)18-12-30-19(11-28)20(16-4-3-5-17(10-16)35-23(26)27)21(18)32-9-8-25(2,13-32)36-24(29)34/h3-5,10,12,14-15,23H,6-9,13H2,1-2H3,(H2,29,34)(H,31,33)/t14-,25-/m0/s1
InChIKeySUYKYXIUYOJNGJ-SXBQZSJRSA-N
XLogP3.81
TPSA130.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.52
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[2-cyano-5-[[(1S)-1-cyclopropylethyl]carbamoyl]-3-[3-(difluoromethoxy)phenyl]-4-pyridinyl]-3-methylpyrrolidin-3-yl] carbamate?
The IUPAC name of [(3S)-1-[2-cyano-5-[[(1S)-1-cyclopropylethyl]carbamoyl]-3-[3-(difluoromethoxy)phenyl]-4-pyridinyl]-3-methylpyrrolidin-3-yl] carbamate (CID 175260132) is [(3S)-1-[2-cyano-5-[[(1S)-1-cyclopropylethyl]carbamoyl]-3-[3-(difluoromethoxy)phenyl]-4-pyridinyl]-3-methylpyrrolidin-3-yl] carbamate.
What is the SMILES notation for [(3S)-1-[2-cyano-5-[[(1S)-1-cyclopropylethyl]carbamoyl]-3-[3-(difluoromethoxy)phenyl]-4-pyridinyl]-3-methylpyrrolidin-3-yl] carbamate?
The canonical SMILES for [(3S)-1-[2-cyano-5-[[(1S)-1-cyclopropylethyl]carbamoyl]-3-[3-(difluoromethoxy)phenyl]-4-pyridinyl]-3-methylpyrrolidin-3-yl] carbamate is C[C@H](NC(=O)c1cnc(C#N)c(-c2cccc(OC(F)F)c2)c1N1CC[C@](C)(OC(N)=O)C1)C1CC1.
What is the InChIKey of [(3S)-1-[2-cyano-5-[[(1S)-1-cyclopropylethyl]carbamoyl]-3-[3-(difluoromethoxy)phenyl]-4-pyridinyl]-3-methylpyrrolidin-3-yl] carbamate?
The InChIKey is SUYKYXIUYOJNGJ-SXBQZSJRSA-N. The full InChI is InChI=1S/C25H27F2N5O4/c1-14(15-6-7-15)31-22(33)18-12-30-19(11-28)20(16-4-3-5-17(10-16)35-23(26)27)21(18)32-9-8-25(2,13-32)36-24(29)34/h3-5,10,12,14-15,23H,6-9,13H2,1-2H3,(H2,29,34)(H,31,33)/t14-,25-/m0/s1.
What are the key properties of [(3S)-1-[2-cyano-5-[[(1S)-1-cyclopropylethyl]carbamoyl]-3-[3-(difluoromethoxy)phenyl]-4-pyridinyl]-3-methylpyrrolidin-3-yl] carbamate?
[(3S)-1-[2-cyano-5-[[(1S)-1-cyclopropylethyl]carbamoyl]-3-[3-(difluoromethoxy)phenyl]-4-pyridinyl]-3-methylpyrrolidin-3-yl] carbamate has a molecular weight of 499.52 g/mol, XLogP of 3.81, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[2-cyano-5-[[(1S)-1-cyclopropylethyl]carbamoyl]-3-[3-(difluoromethoxy)phenyl]-4-pyridinyl]-3-methylpyrrolidin-3-yl] carbamate is sourced from PubChem (CID 175260132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).