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

C27H27FN6O4 — CID 129243982

IUPACtrans-(1R,2R)-N-[4-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
SMILESCn1cc([C@@H]2C[C@H]2C(=O)Nc2cc(-c3ccc(O[C@H]4CCN(C(=O)CO)C[C@H]4F)c(C#N)c3)ccn2)cn1
InChIInChI=1S/C27H27FN6O4/c1-33-13-19(12-31-33)20-10-21(20)27(37)32-25-9-17(4-6-30-25)16-2-3-23(18(8-16)11-29)38-24-5-7-34(14-22(24)28)26(36)15-35/h2-4,6,8-9,12-13,20-22,24,35H,5,7,10,14-15H2,1H3,(H,30,32,37)/t20-,21+,22+,24-/m0/s1
InChIKeyLQCMBPNNNUNXRC-NXYDZRKXSA-N
MW518.55 g/mol
LogP2.41
Rot. Bonds7

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

trans-(1R,2R)-N-[4-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (PubChem CID 129243982) has the molecular formula C27H27FN6O4 and a molecular weight of 518.55 g/mol. Its IUPAC name is trans-(1R,2R)-N-[4-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[4-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
PubChem CID129243982
Molecular FormulaC27H27FN6O4
Molecular Weight518.55 g/mol
Exact Mass518.21
IUPAC Nametrans-(1R,2R)-N-[4-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
SMILESCn1cc([C@@H]2C[C@H]2C(=O)Nc2cc(-c3ccc(O[C@H]4CCN(C(=O)CO)C[C@H]4F)c(C#N)c3)ccn2)cn1
InChIInChI=1S/C27H27FN6O4/c1-33-13-19(12-31-33)20-10-21(20)27(37)32-25-9-17(4-6-30-25)16-2-3-23(18(8-16)11-29)38-24-5-7-34(14-22(24)28)26(36)15-35/h2-4,6,8-9,12-13,20-22,24,35H,5,7,10,14-15H2,1H3,(H,30,32,37)/t20-,21+,22+,24-/m0/s1
InChIKeyLQCMBPNNNUNXRC-NXYDZRKXSA-N
XLogP2.41
TPSA133.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.55
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[4-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[4-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (CID 129243982) is trans-(1R,2R)-N-[4-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[4-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[4-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide is Cn1cc([C@@H]2C[C@H]2C(=O)Nc2cc(-c3ccc(O[C@H]4CCN(C(=O)CO)C[C@H]4F)c(C#N)c3)ccn2)cn1.
What is the InChIKey of trans-(1R,2R)-N-[4-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The InChIKey is LQCMBPNNNUNXRC-NXYDZRKXSA-N. The full InChI is InChI=1S/C27H27FN6O4/c1-33-13-19(12-31-33)20-10-21(20)27(37)32-25-9-17(4-6-30-25)16-2-3-23(18(8-16)11-29)38-24-5-7-34(14-22(24)28)26(36)15-35/h2-4,6,8-9,12-13,20-22,24,35H,5,7,10,14-15H2,1H3,(H,30,32,37)/t20-,21+,22+,24-/m0/s1.
What are the key properties of trans-(1R,2R)-N-[4-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
trans-(1R,2R)-N-[4-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide has a molecular weight of 518.55 g/mol, XLogP of 2.41, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[4-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 129243982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).