trans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-(difluoromethyl)cyclopropane-1-carboxamide

C22H21F2N3O3 — CID 129244208

IUPACtrans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-(difluoromethyl)cyclopropane-1-carboxamide
SMILESN#Cc1cc(-c2ccnc(NC(=O)[C@@H]3C[C@H]3C(F)F)c2)ccc1OC1CCOCC1
InChIInChI=1S/C22H21F2N3O3/c23-21(24)17-11-18(17)22(28)27-20-10-14(3-6-26-20)13-1-2-19(15(9-13)12-25)30-16-4-7-29-8-5-16/h1-3,6,9-10,16-18,21H,4-5,7-8,11H2,(H,26,27,28)/t17-,18-/m1/s1
InChIKeyNGFVVASDDLKVSM-QZTJIDSGSA-N
MW413.42 g/mol
LogP4.02
Rot. Bonds6

About trans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-(difluoromethyl)cyclopropane-1-carboxamide

trans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-(difluoromethyl)cyclopropane-1-carboxamide (PubChem CID 129244208) has the molecular formula C22H21F2N3O3 and a molecular weight of 413.42 g/mol. Its IUPAC name is trans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-(difluoromethyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-(difluoromethyl)cyclopropane-1-carboxamide
PubChem CID129244208
Molecular FormulaC22H21F2N3O3
Molecular Weight413.42 g/mol
Exact Mass413.16
IUPAC Nametrans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-(difluoromethyl)cyclopropane-1-carboxamide
SMILESN#Cc1cc(-c2ccnc(NC(=O)[C@@H]3C[C@H]3C(F)F)c2)ccc1OC1CCOCC1
InChIInChI=1S/C22H21F2N3O3/c23-21(24)17-11-18(17)22(28)27-20-10-14(3-6-26-20)13-1-2-19(15(9-13)12-25)30-16-4-7-29-8-5-16/h1-3,6,9-10,16-18,21H,4-5,7-8,11H2,(H,26,27,28)/t17-,18-/m1/s1
InChIKeyNGFVVASDDLKVSM-QZTJIDSGSA-N
XLogP4.02
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-(difluoromethyl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-(difluoromethyl)cyclopropane-1-carboxamide (CID 129244208) is trans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-(difluoromethyl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-(difluoromethyl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-(difluoromethyl)cyclopropane-1-carboxamide is N#Cc1cc(-c2ccnc(NC(=O)[C@@H]3C[C@H]3C(F)F)c2)ccc1OC1CCOCC1.
What is the InChIKey of trans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-(difluoromethyl)cyclopropane-1-carboxamide?
The InChIKey is NGFVVASDDLKVSM-QZTJIDSGSA-N. The full InChI is InChI=1S/C22H21F2N3O3/c23-21(24)17-11-18(17)22(28)27-20-10-14(3-6-26-20)13-1-2-19(15(9-13)12-25)30-16-4-7-29-8-5-16/h1-3,6,9-10,16-18,21H,4-5,7-8,11H2,(H,26,27,28)/t17-,18-/m1/s1.
What are the key properties of trans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-(difluoromethyl)cyclopropane-1-carboxamide?
trans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-(difluoromethyl)cyclopropane-1-carboxamide has a molecular weight of 413.42 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-(difluoromethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 129244208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).