methyl N-[4-[4-[5-[[2-(2-fluoropropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]-6-(2-hydroxyethoxy)-2-pyridinyl]-2-pyridinyl]carbamate

C30H30FN5O5 — CID 168930566

IUPACmethyl N-[4-[4-[5-[[2-(2-fluoropropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]-6-(2-hydroxyethoxy)-2-pyridinyl]-2-pyridinyl]carbamate
SMILESCOC(=O)Nc1cc(-c2cc(-c3cc(NC(=O)c4ccnc(C(C)(C)F)c4)ccc3C)cc(OCCO)n2)ccn1
InChIInChI=1S/C30H30FN5O5/c1-18-5-6-22(34-28(38)20-8-9-32-25(14-20)30(2,3)31)17-23(18)21-13-24(35-27(16-21)41-12-11-37)19-7-10-33-26(15-19)36-29(39)40-4/h5-10,13-17,37H,11-12H2,1-4H3,(H,34,38)(H,33,36,39)
InChIKeyACFMCNAREVECLV-UHFFFAOYSA-N
MW559.60 g/mol
LogP5.52
Rot. Bonds9

About methyl N-[4-[4-[5-[[2-(2-fluoropropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]-6-(2-hydroxyethoxy)-2-pyridinyl]-2-pyridinyl]carbamate

methyl N-[4-[4-[5-[[2-(2-fluoropropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]-6-(2-hydroxyethoxy)-2-pyridinyl]-2-pyridinyl]carbamate (PubChem CID 168930566) has the molecular formula C30H30FN5O5 and a molecular weight of 559.60 g/mol. Its IUPAC name is methyl N-[4-[4-[5-[[2-(2-fluoropropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]-6-(2-hydroxyethoxy)-2-pyridinyl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[4-[5-[[2-(2-fluoropropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]-6-(2-hydroxyethoxy)-2-pyridinyl]-2-pyridinyl]carbamate
PubChem CID168930566
Molecular FormulaC30H30FN5O5
Molecular Weight559.60 g/mol
Exact Mass559.22
IUPAC Namemethyl N-[4-[4-[5-[[2-(2-fluoropropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]-6-(2-hydroxyethoxy)-2-pyridinyl]-2-pyridinyl]carbamate
SMILESCOC(=O)Nc1cc(-c2cc(-c3cc(NC(=O)c4ccnc(C(C)(C)F)c4)ccc3C)cc(OCCO)n2)ccn1
InChIInChI=1S/C30H30FN5O5/c1-18-5-6-22(34-28(38)20-8-9-32-25(14-20)30(2,3)31)17-23(18)21-13-24(35-27(16-21)41-12-11-37)19-7-10-33-26(15-19)36-29(39)40-4/h5-10,13-17,37H,11-12H2,1-4H3,(H,34,38)(H,33,36,39)
InChIKeyACFMCNAREVECLV-UHFFFAOYSA-N
XLogP5.52
TPSA135.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.60
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[4-[5-[[2-(2-fluoropropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]-6-(2-hydroxyethoxy)-2-pyridinyl]-2-pyridinyl]carbamate?
The IUPAC name of methyl N-[4-[4-[5-[[2-(2-fluoropropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]-6-(2-hydroxyethoxy)-2-pyridinyl]-2-pyridinyl]carbamate (CID 168930566) is methyl N-[4-[4-[5-[[2-(2-fluoropropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]-6-(2-hydroxyethoxy)-2-pyridinyl]-2-pyridinyl]carbamate.
What is the SMILES notation for methyl N-[4-[4-[5-[[2-(2-fluoropropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]-6-(2-hydroxyethoxy)-2-pyridinyl]-2-pyridinyl]carbamate?
The canonical SMILES for methyl N-[4-[4-[5-[[2-(2-fluoropropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]-6-(2-hydroxyethoxy)-2-pyridinyl]-2-pyridinyl]carbamate is COC(=O)Nc1cc(-c2cc(-c3cc(NC(=O)c4ccnc(C(C)(C)F)c4)ccc3C)cc(OCCO)n2)ccn1.
What is the InChIKey of methyl N-[4-[4-[5-[[2-(2-fluoropropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]-6-(2-hydroxyethoxy)-2-pyridinyl]-2-pyridinyl]carbamate?
The InChIKey is ACFMCNAREVECLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN5O5/c1-18-5-6-22(34-28(38)20-8-9-32-25(14-20)30(2,3)31)17-23(18)21-13-24(35-27(16-21)41-12-11-37)19-7-10-33-26(15-19)36-29(39)40-4/h5-10,13-17,37H,11-12H2,1-4H3,(H,34,38)(H,33,36,39).
What are the key properties of methyl N-[4-[4-[5-[[2-(2-fluoropropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]-6-(2-hydroxyethoxy)-2-pyridinyl]-2-pyridinyl]carbamate?
methyl N-[4-[4-[5-[[2-(2-fluoropropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]-6-(2-hydroxyethoxy)-2-pyridinyl]-2-pyridinyl]carbamate has a molecular weight of 559.60 g/mol, XLogP of 5.52, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[4-[5-[[2-(2-fluoropropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]-6-(2-hydroxyethoxy)-2-pyridinyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 168930566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).