1-(difluoromethyl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-[ethyl(oxan-4-yl)amino]-5-methylindazole-6-carboxamide

C25H31F2N5O3 — CID 137477406

IUPAC1-(difluoromethyl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-[ethyl(oxan-4-yl)amino]-5-methylindazole-6-carboxamide
SMILESCCN(c1c(C)c(C(=O)NCc2c(C)cc(C)[nH]c2=O)cc2c1cnn2C(F)F)C1CCOCC1
InChIInChI=1S/C25H31F2N5O3/c1-5-31(17-6-8-35-9-7-17)22-16(4)18(11-21-20(22)13-29-32(21)25(26)27)23(33)28-12-19-14(2)10-15(3)30-24(19)34/h10-11,13,17,25H,5-9,12H2,1-4H3,(H,28,33)(H,30,34)
InChIKeyTVVQDRNWZWODCX-UHFFFAOYSA-N
MW487.55 g/mol
LogP3.98
Rot. Bonds7

About 1-(difluoromethyl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-[ethyl(oxan-4-yl)amino]-5-methylindazole-6-carboxamide

1-(difluoromethyl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-[ethyl(oxan-4-yl)amino]-5-methylindazole-6-carboxamide (PubChem CID 137477406) has the molecular formula C25H31F2N5O3 and a molecular weight of 487.55 g/mol. Its IUPAC name is 1-(difluoromethyl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-[ethyl(oxan-4-yl)amino]-5-methylindazole-6-carboxamide.

Molecular Properties

Compound Name1-(difluoromethyl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-[ethyl(oxan-4-yl)amino]-5-methylindazole-6-carboxamide
PubChem CID137477406
Molecular FormulaC25H31F2N5O3
Molecular Weight487.55 g/mol
Exact Mass487.24
IUPAC Name1-(difluoromethyl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-[ethyl(oxan-4-yl)amino]-5-methylindazole-6-carboxamide
SMILESCCN(c1c(C)c(C(=O)NCc2c(C)cc(C)[nH]c2=O)cc2c1cnn2C(F)F)C1CCOCC1
InChIInChI=1S/C25H31F2N5O3/c1-5-31(17-6-8-35-9-7-17)22-16(4)18(11-21-20(22)13-29-32(21)25(26)27)23(33)28-12-19-14(2)10-15(3)30-24(19)34/h10-11,13,17,25H,5-9,12H2,1-4H3,(H,28,33)(H,30,34)
InChIKeyTVVQDRNWZWODCX-UHFFFAOYSA-N
XLogP3.98
TPSA92.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.55
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-[ethyl(oxan-4-yl)amino]-5-methylindazole-6-carboxamide?
The IUPAC name of 1-(difluoromethyl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-[ethyl(oxan-4-yl)amino]-5-methylindazole-6-carboxamide (CID 137477406) is 1-(difluoromethyl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-[ethyl(oxan-4-yl)amino]-5-methylindazole-6-carboxamide.
What is the SMILES notation for 1-(difluoromethyl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-[ethyl(oxan-4-yl)amino]-5-methylindazole-6-carboxamide?
The canonical SMILES for 1-(difluoromethyl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-[ethyl(oxan-4-yl)amino]-5-methylindazole-6-carboxamide is CCN(c1c(C)c(C(=O)NCc2c(C)cc(C)[nH]c2=O)cc2c1cnn2C(F)F)C1CCOCC1.
What is the InChIKey of 1-(difluoromethyl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-[ethyl(oxan-4-yl)amino]-5-methylindazole-6-carboxamide?
The InChIKey is TVVQDRNWZWODCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F2N5O3/c1-5-31(17-6-8-35-9-7-17)22-16(4)18(11-21-20(22)13-29-32(21)25(26)27)23(33)28-12-19-14(2)10-15(3)30-24(19)34/h10-11,13,17,25H,5-9,12H2,1-4H3,(H,28,33)(H,30,34).
What are the key properties of 1-(difluoromethyl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-[ethyl(oxan-4-yl)amino]-5-methylindazole-6-carboxamide?
1-(difluoromethyl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-[ethyl(oxan-4-yl)amino]-5-methylindazole-6-carboxamide has a molecular weight of 487.55 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-[ethyl(oxan-4-yl)amino]-5-methylindazole-6-carboxamide is sourced from PubChem (CID 137477406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).