(4R)-4-cyano-N-[[4-[1-[6-(difluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-2-pyridinyl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide

C28H27F2N5O2 — CID 156818893

IUPAC(4R)-4-cyano-N-[[4-[1-[6-(difluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-2-pyridinyl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide
SMILESC[C@@]1(C#N)COCc2ccc(C(=O)NCc3cc(C4CCN(c5cccc(C(F)F)n5)C4)ccn3)cc21
InChIInChI=1S/C28H27F2N5O2/c1-28(16-31)17-37-15-21-6-5-19(12-23(21)28)27(36)33-13-22-11-18(7-9-32-22)20-8-10-35(14-20)25-4-2-3-24(34-25)26(29)30/h2-7,9,11-12,20,26H,8,10,13-15,17H2,1H3,(H,33,36)/t20?,28-/m1/s1
InChIKeySBLQJSIJBZEQDA-VLEDXSGQSA-N
MW503.55 g/mol
LogP4.65
Rot. Bonds6

About (4R)-4-cyano-N-[[4-[1-[6-(difluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-2-pyridinyl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide

(4R)-4-cyano-N-[[4-[1-[6-(difluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-2-pyridinyl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide (PubChem CID 156818893) has the molecular formula C28H27F2N5O2 and a molecular weight of 503.55 g/mol. Its IUPAC name is (4R)-4-cyano-N-[[4-[1-[6-(difluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-2-pyridinyl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide.

Molecular Properties

Compound Name(4R)-4-cyano-N-[[4-[1-[6-(difluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-2-pyridinyl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide
PubChem CID156818893
Molecular FormulaC28H27F2N5O2
Molecular Weight503.55 g/mol
Exact Mass503.21
IUPAC Name(4R)-4-cyano-N-[[4-[1-[6-(difluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-2-pyridinyl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide
SMILESC[C@@]1(C#N)COCc2ccc(C(=O)NCc3cc(C4CCN(c5cccc(C(F)F)n5)C4)ccn3)cc21
InChIInChI=1S/C28H27F2N5O2/c1-28(16-31)17-37-15-21-6-5-19(12-23(21)28)27(36)33-13-22-11-18(7-9-32-22)20-8-10-35(14-20)25-4-2-3-24(34-25)26(29)30/h2-7,9,11-12,20,26H,8,10,13-15,17H2,1H3,(H,33,36)/t20?,28-/m1/s1
InChIKeySBLQJSIJBZEQDA-VLEDXSGQSA-N
XLogP4.65
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.55
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4R)-4-cyano-N-[[4-[1-[6-(difluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-2-pyridinyl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-cyano-N-[[4-[1-[6-(difluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-2-pyridinyl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide?
The IUPAC name of (4R)-4-cyano-N-[[4-[1-[6-(difluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-2-pyridinyl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide (CID 156818893) is (4R)-4-cyano-N-[[4-[1-[6-(difluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-2-pyridinyl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide.
What is the SMILES notation for (4R)-4-cyano-N-[[4-[1-[6-(difluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-2-pyridinyl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide?
The canonical SMILES for (4R)-4-cyano-N-[[4-[1-[6-(difluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-2-pyridinyl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide is C[C@@]1(C#N)COCc2ccc(C(=O)NCc3cc(C4CCN(c5cccc(C(F)F)n5)C4)ccn3)cc21.
What is the InChIKey of (4R)-4-cyano-N-[[4-[1-[6-(difluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-2-pyridinyl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide?
The InChIKey is SBLQJSIJBZEQDA-VLEDXSGQSA-N. The full InChI is InChI=1S/C28H27F2N5O2/c1-28(16-31)17-37-15-21-6-5-19(12-23(21)28)27(36)33-13-22-11-18(7-9-32-22)20-8-10-35(14-20)25-4-2-3-24(34-25)26(29)30/h2-7,9,11-12,20,26H,8,10,13-15,17H2,1H3,(H,33,36)/t20?,28-/m1/s1.
What are the key properties of (4R)-4-cyano-N-[[4-[1-[6-(difluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-2-pyridinyl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide?
(4R)-4-cyano-N-[[4-[1-[6-(difluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-2-pyridinyl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide has a molecular weight of 503.55 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-cyano-N-[[4-[1-[6-(difluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-2-pyridinyl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide is sourced from PubChem (CID 156818893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).