2-[cyclopropylmethyl(methyl)amino]-N-[1-(3,5-difluorophenoxy)-3-methylheptan-2-yl]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide

C29H42F2N4O4S — CID 91172704

IUPAC2-[cyclopropylmethyl(methyl)amino]-N-[1-(3,5-difluorophenoxy)-3-methylheptan-2-yl]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide
SMILESCCCCC(C)C(COc1cc(F)cc(F)c1)NC(=O)c1cc(N(C)CC2CC2)nc(N(C)S(=O)(=O)C(C)C)c1
InChIInChI=1S/C29H42F2N4O4S/c1-7-8-9-20(4)26(18-39-25-15-23(30)14-24(31)16-25)32-29(36)22-12-27(34(5)17-21-10-11-21)33-28(13-22)35(6)40(37,38)19(2)3/h12-16,19-21,26H,7-11,17-18H2,1-6H3,(H,32,36)
InChIKeyLJSQPRZMBYEVCO-UHFFFAOYSA-N
MW580.74 g/mol
LogP5.38
Rot. Bonds15

About 2-[cyclopropylmethyl(methyl)amino]-N-[1-(3,5-difluorophenoxy)-3-methylheptan-2-yl]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide

2-[cyclopropylmethyl(methyl)amino]-N-[1-(3,5-difluorophenoxy)-3-methylheptan-2-yl]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide (PubChem CID 91172704) has the molecular formula C29H42F2N4O4S and a molecular weight of 580.74 g/mol. Its IUPAC name is 2-[cyclopropylmethyl(methyl)amino]-N-[1-(3,5-difluorophenoxy)-3-methylheptan-2-yl]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-[cyclopropylmethyl(methyl)amino]-N-[1-(3,5-difluorophenoxy)-3-methylheptan-2-yl]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide
PubChem CID91172704
Molecular FormulaC29H42F2N4O4S
Molecular Weight580.74 g/mol
Exact Mass580.29
IUPAC Name2-[cyclopropylmethyl(methyl)amino]-N-[1-(3,5-difluorophenoxy)-3-methylheptan-2-yl]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide
SMILESCCCCC(C)C(COc1cc(F)cc(F)c1)NC(=O)c1cc(N(C)CC2CC2)nc(N(C)S(=O)(=O)C(C)C)c1
InChIInChI=1S/C29H42F2N4O4S/c1-7-8-9-20(4)26(18-39-25-15-23(30)14-24(31)16-25)32-29(36)22-12-27(34(5)17-21-10-11-21)33-28(13-22)35(6)40(37,38)19(2)3/h12-16,19-21,26H,7-11,17-18H2,1-6H3,(H,32,36)
InChIKeyLJSQPRZMBYEVCO-UHFFFAOYSA-N
XLogP5.38
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.74
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropylmethyl(methyl)amino]-N-[1-(3,5-difluorophenoxy)-3-methylheptan-2-yl]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide?
The IUPAC name of 2-[cyclopropylmethyl(methyl)amino]-N-[1-(3,5-difluorophenoxy)-3-methylheptan-2-yl]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide (CID 91172704) is 2-[cyclopropylmethyl(methyl)amino]-N-[1-(3,5-difluorophenoxy)-3-methylheptan-2-yl]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide.
What is the SMILES notation for 2-[cyclopropylmethyl(methyl)amino]-N-[1-(3,5-difluorophenoxy)-3-methylheptan-2-yl]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide?
The canonical SMILES for 2-[cyclopropylmethyl(methyl)amino]-N-[1-(3,5-difluorophenoxy)-3-methylheptan-2-yl]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide is CCCCC(C)C(COc1cc(F)cc(F)c1)NC(=O)c1cc(N(C)CC2CC2)nc(N(C)S(=O)(=O)C(C)C)c1.
What is the InChIKey of 2-[cyclopropylmethyl(methyl)amino]-N-[1-(3,5-difluorophenoxy)-3-methylheptan-2-yl]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide?
The InChIKey is LJSQPRZMBYEVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42F2N4O4S/c1-7-8-9-20(4)26(18-39-25-15-23(30)14-24(31)16-25)32-29(36)22-12-27(34(5)17-21-10-11-21)33-28(13-22)35(6)40(37,38)19(2)3/h12-16,19-21,26H,7-11,17-18H2,1-6H3,(H,32,36).
What are the key properties of 2-[cyclopropylmethyl(methyl)amino]-N-[1-(3,5-difluorophenoxy)-3-methylheptan-2-yl]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide?
2-[cyclopropylmethyl(methyl)amino]-N-[1-(3,5-difluorophenoxy)-3-methylheptan-2-yl]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide has a molecular weight of 580.74 g/mol, XLogP of 5.38, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropylmethyl(methyl)amino]-N-[1-(3,5-difluorophenoxy)-3-methylheptan-2-yl]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide is sourced from PubChem (CID 91172704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).