N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(6-propan-2-yloxy-3-pyridinyl)quinoline-4-carboxamide

C25H23F2N5O3 — CID 154590816

IUPACN-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(6-propan-2-yloxy-3-pyridinyl)quinoline-4-carboxamide
SMILESCC(C)Oc1ccc(-c2ccc3nccc(C(=O)NCC(=O)N4CC(F)(F)CC4C#N)c3c2)cn1
InChIInChI=1S/C25H23F2N5O3/c1-15(2)35-22-6-4-17(12-30-22)16-3-5-21-20(9-16)19(7-8-29-21)24(34)31-13-23(33)32-14-25(26,27)10-18(32)11-28/h3-9,12,15,18H,10,13-14H2,1-2H3,(H,31,34)
InChIKeyMBRZSGYIAKOWNK-UHFFFAOYSA-N
MW479.49 g/mol
LogP3.57
Rot. Bonds6

About N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(6-propan-2-yloxy-3-pyridinyl)quinoline-4-carboxamide

N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(6-propan-2-yloxy-3-pyridinyl)quinoline-4-carboxamide (PubChem CID 154590816) has the molecular formula C25H23F2N5O3 and a molecular weight of 479.49 g/mol. Its IUPAC name is N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(6-propan-2-yloxy-3-pyridinyl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(6-propan-2-yloxy-3-pyridinyl)quinoline-4-carboxamide
PubChem CID154590816
Molecular FormulaC25H23F2N5O3
Molecular Weight479.49 g/mol
Exact Mass479.18
IUPAC NameN-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(6-propan-2-yloxy-3-pyridinyl)quinoline-4-carboxamide
SMILESCC(C)Oc1ccc(-c2ccc3nccc(C(=O)NCC(=O)N4CC(F)(F)CC4C#N)c3c2)cn1
InChIInChI=1S/C25H23F2N5O3/c1-15(2)35-22-6-4-17(12-30-22)16-3-5-21-20(9-16)19(7-8-29-21)24(34)31-13-23(33)32-14-25(26,27)10-18(32)11-28/h3-9,12,15,18H,10,13-14H2,1-2H3,(H,31,34)
InChIKeyMBRZSGYIAKOWNK-UHFFFAOYSA-N
XLogP3.57
TPSA108.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.49
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-quinazolin-6-ylquinoline-4-carboxamide
CID 154942099
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(2,3-dihydro-1H-indol-5-yl)quinoline-4-carboxamide
CID 152724134
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-(3-methyl-1-benzofuran-6-yl)quinoline-4-carboxamide
CID 154966193
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(1,2,3,4-tetrahydroquinolin-6-yl)quinoline-4-carboxamide
CID 151114197
N-[2-[(2S)-2-cyano-5,5-difluoropiperidin-1-yl]-2-oxoethyl]-6-(4-methoxyphenyl)quinoline-4-carboxamide
CID 154966246
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(1-methyl-8aH-imidazo[1,2-a]pyridin-6-yl)quinoline-4-carboxamide
CID 152544010
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[(E)-2-(2-methoxy-4-pyridinyl)ethenyl]quinoline-4-carboxamide
CID 150109043
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-(4-methylpiperazin-1-yl)quinoline-4-carboxamide
CID 154966321
(E)-3-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]prop-2-enoic acid
CID 154961053
2-[2-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxyethoxy]ethyl-(fluoromethyl)-dimethylazanium
CID 170605819
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(2-pyridin-2-ylethenyl)quinoline-4-carboxamide
CID 151377138
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-[2-[4-(trifluoromethoxy)phenyl]ethenyl]quinoline-4-carboxamide
CID 151272634

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(6-propan-2-yloxy-3-pyridinyl)quinoline-4-carboxamide?
The IUPAC name of N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(6-propan-2-yloxy-3-pyridinyl)quinoline-4-carboxamide (CID 154590816) is N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(6-propan-2-yloxy-3-pyridinyl)quinoline-4-carboxamide.
What is the SMILES notation for N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(6-propan-2-yloxy-3-pyridinyl)quinoline-4-carboxamide?
The canonical SMILES for N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(6-propan-2-yloxy-3-pyridinyl)quinoline-4-carboxamide is CC(C)Oc1ccc(-c2ccc3nccc(C(=O)NCC(=O)N4CC(F)(F)CC4C#N)c3c2)cn1.
What is the InChIKey of N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(6-propan-2-yloxy-3-pyridinyl)quinoline-4-carboxamide?
The InChIKey is MBRZSGYIAKOWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N5O3/c1-15(2)35-22-6-4-17(12-30-22)16-3-5-21-20(9-16)19(7-8-29-21)24(34)31-13-23(33)32-14-25(26,27)10-18(32)11-28/h3-9,12,15,18H,10,13-14H2,1-2H3,(H,31,34).
What are the key properties of N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(6-propan-2-yloxy-3-pyridinyl)quinoline-4-carboxamide?
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(6-propan-2-yloxy-3-pyridinyl)quinoline-4-carboxamide has a molecular weight of 479.49 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(6-propan-2-yloxy-3-pyridinyl)quinoline-4-carboxamide is sourced from PubChem (CID 154590816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).