1-[[1-(3,3-difluoropyrrolidine-1-carbonyl)piperidin-4-yl]methyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide

C29H35F2N5O4 — CID 144791429

IUPAC1-[[1-(3,3-difluoropyrrolidine-1-carbonyl)piperidin-4-yl]methyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide
SMILESCOc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n(CC2CCN(C(=O)N3CCC(F)(F)C3)CC2)c2ccccc12
InChIInChI=1S/C29H35F2N5O4/c1-18-14-24(40-3)22(26(37)33-18)15-32-27(38)25-19(2)36(23-7-5-4-6-21(23)25)16-20-8-11-34(12-9-20)28(39)35-13-10-29(30,31)17-35/h4-7,14,20H,8-13,15-17H2,1-3H3,(H,32,38)(H,33,37)
InChIKeyNJTHOFAGUREEMS-UHFFFAOYSA-N
MW555.63 g/mol
LogP4.06
Rot. Bonds6

About 1-[[1-(3,3-difluoropyrrolidine-1-carbonyl)piperidin-4-yl]methyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide

1-[[1-(3,3-difluoropyrrolidine-1-carbonyl)piperidin-4-yl]methyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide (PubChem CID 144791429) has the molecular formula C29H35F2N5O4 and a molecular weight of 555.63 g/mol. Its IUPAC name is 1-[[1-(3,3-difluoropyrrolidine-1-carbonyl)piperidin-4-yl]methyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide.

Molecular Properties

Compound Name1-[[1-(3,3-difluoropyrrolidine-1-carbonyl)piperidin-4-yl]methyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide
PubChem CID144791429
Molecular FormulaC29H35F2N5O4
Molecular Weight555.63 g/mol
Exact Mass555.27
IUPAC Name1-[[1-(3,3-difluoropyrrolidine-1-carbonyl)piperidin-4-yl]methyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide
SMILESCOc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n(CC2CCN(C(=O)N3CCC(F)(F)C3)CC2)c2ccccc12
InChIInChI=1S/C29H35F2N5O4/c1-18-14-24(40-3)22(26(37)33-18)15-32-27(38)25-19(2)36(23-7-5-4-6-21(23)25)16-20-8-11-34(12-9-20)28(39)35-13-10-29(30,31)17-35/h4-7,14,20H,8-13,15-17H2,1-3H3,(H,32,38)(H,33,37)
InChIKeyNJTHOFAGUREEMS-UHFFFAOYSA-N
XLogP4.06
TPSA99.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.63
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3,3-difluoropyrrolidine-1-carbonyl)piperidin-4-yl]methyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide?
The IUPAC name of 1-[[1-(3,3-difluoropyrrolidine-1-carbonyl)piperidin-4-yl]methyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide (CID 144791429) is 1-[[1-(3,3-difluoropyrrolidine-1-carbonyl)piperidin-4-yl]methyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide.
What is the SMILES notation for 1-[[1-(3,3-difluoropyrrolidine-1-carbonyl)piperidin-4-yl]methyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide?
The canonical SMILES for 1-[[1-(3,3-difluoropyrrolidine-1-carbonyl)piperidin-4-yl]methyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide is COc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n(CC2CCN(C(=O)N3CCC(F)(F)C3)CC2)c2ccccc12.
What is the InChIKey of 1-[[1-(3,3-difluoropyrrolidine-1-carbonyl)piperidin-4-yl]methyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide?
The InChIKey is NJTHOFAGUREEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F2N5O4/c1-18-14-24(40-3)22(26(37)33-18)15-32-27(38)25-19(2)36(23-7-5-4-6-21(23)25)16-20-8-11-34(12-9-20)28(39)35-13-10-29(30,31)17-35/h4-7,14,20H,8-13,15-17H2,1-3H3,(H,32,38)(H,33,37).
What are the key properties of 1-[[1-(3,3-difluoropyrrolidine-1-carbonyl)piperidin-4-yl]methyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide?
1-[[1-(3,3-difluoropyrrolidine-1-carbonyl)piperidin-4-yl]methyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide has a molecular weight of 555.63 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3,3-difluoropyrrolidine-1-carbonyl)piperidin-4-yl]methyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide is sourced from PubChem (CID 144791429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).