trans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(6-methoxy-3-pyridinyl)cyclopropane-1-carboxamide

C29H27F2N5O5 — CID 129256302

IUPACtrans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(6-methoxy-3-pyridinyl)cyclopropane-1-carboxamide
SMILESCOc1ccc([C@@H]2C[C@H]2C(=O)Nc2ccnc(-c3ccc(O[C@H]4CCN(C(=O)CO)CC4(F)F)c(C#N)c3)c2)cn1
InChIInChI=1S/C29H27F2N5O5/c1-40-26-5-3-18(14-34-26)21-12-22(21)28(39)35-20-6-8-33-23(11-20)17-2-4-24(19(10-17)13-32)41-25-7-9-36(27(38)15-37)16-29(25,30)31/h2-6,8,10-11,14,21-22,25,37H,7,9,12,15-16H2,1H3,(H,33,35,39)/t21-,22+,25-/m0/s1
InChIKeyBTMMUOVTMBTZAG-FBLLAGFSSA-N
MW563.56 g/mol
LogP3.37
Rot. Bonds8

About trans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(6-methoxy-3-pyridinyl)cyclopropane-1-carboxamide

trans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(6-methoxy-3-pyridinyl)cyclopropane-1-carboxamide (PubChem CID 129256302) has the molecular formula C29H27F2N5O5 and a molecular weight of 563.56 g/mol. Its IUPAC name is trans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(6-methoxy-3-pyridinyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(6-methoxy-3-pyridinyl)cyclopropane-1-carboxamide
PubChem CID129256302
Molecular FormulaC29H27F2N5O5
Molecular Weight563.56 g/mol
Exact Mass563.20
IUPAC Nametrans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(6-methoxy-3-pyridinyl)cyclopropane-1-carboxamide
SMILESCOc1ccc([C@@H]2C[C@H]2C(=O)Nc2ccnc(-c3ccc(O[C@H]4CCN(C(=O)CO)CC4(F)F)c(C#N)c3)c2)cn1
InChIInChI=1S/C29H27F2N5O5/c1-40-26-5-3-18(14-34-26)21-12-22(21)28(39)35-20-6-8-33-23(11-20)17-2-4-24(19(10-17)13-32)41-25-7-9-36(27(38)15-37)16-29(25,30)31/h2-6,8,10-11,14,21-22,25,37H,7,9,12,15-16H2,1H3,(H,33,35,39)/t21-,22+,25-/m0/s1
InChIKeyBTMMUOVTMBTZAG-FBLLAGFSSA-N
XLogP3.37
TPSA137.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.56
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze trans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(6-methoxy-3-pyridinyl)cyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(6-methoxy-3-pyridinyl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(6-methoxy-3-pyridinyl)cyclopropane-1-carboxamide (CID 129256302) is trans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(6-methoxy-3-pyridinyl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(6-methoxy-3-pyridinyl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(6-methoxy-3-pyridinyl)cyclopropane-1-carboxamide is COc1ccc([C@@H]2C[C@H]2C(=O)Nc2ccnc(-c3ccc(O[C@H]4CCN(C(=O)CO)CC4(F)F)c(C#N)c3)c2)cn1.
What is the InChIKey of trans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(6-methoxy-3-pyridinyl)cyclopropane-1-carboxamide?
The InChIKey is BTMMUOVTMBTZAG-FBLLAGFSSA-N. The full InChI is InChI=1S/C29H27F2N5O5/c1-40-26-5-3-18(14-34-26)21-12-22(21)28(39)35-20-6-8-33-23(11-20)17-2-4-24(19(10-17)13-32)41-25-7-9-36(27(38)15-37)16-29(25,30)31/h2-6,8,10-11,14,21-22,25,37H,7,9,12,15-16H2,1H3,(H,33,35,39)/t21-,22+,25-/m0/s1.
What are the key properties of trans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(6-methoxy-3-pyridinyl)cyclopropane-1-carboxamide?
trans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(6-methoxy-3-pyridinyl)cyclopropane-1-carboxamide has a molecular weight of 563.56 g/mol, XLogP of 3.37, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(6-methoxy-3-pyridinyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 129256302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).