N-[(1S)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]ethyl]pyridine-3-carboxamide

C28H22ClF2N5O2 — CID 154623292

IUPACN-[(1S)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]ethyl]pyridine-3-carboxamide
SMILESCc1cc(-n2cc(F)cn2)c2cccc(OCc3c(Cl)cc(F)cc3[C@H](C)NC(=O)c3cccnc3)c2n1
InChIInChI=1S/C28H22ClF2N5O2/c1-16-9-25(36-14-20(31)13-33-36)21-6-3-7-26(27(21)34-16)38-15-23-22(10-19(30)11-24(23)29)17(2)35-28(37)18-5-4-8-32-12-18/h3-14,17H,15H2,1-2H3,(H,35,37)/t17-/m0/s1
InChIKeyYOTQJLUBMKJUFA-KRWDZBQOSA-N
MW533.97 g/mol
LogP6.13
Rot. Bonds7

About N-[(1S)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]ethyl]pyridine-3-carboxamide

N-[(1S)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]ethyl]pyridine-3-carboxamide (PubChem CID 154623292) has the molecular formula C28H22ClF2N5O2 and a molecular weight of 533.97 g/mol. Its IUPAC name is N-[(1S)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]ethyl]pyridine-3-carboxamide
PubChem CID154623292
Molecular FormulaC28H22ClF2N5O2
Molecular Weight533.97 g/mol
Exact Mass533.14
IUPAC NameN-[(1S)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]ethyl]pyridine-3-carboxamide
SMILESCc1cc(-n2cc(F)cn2)c2cccc(OCc3c(Cl)cc(F)cc3[C@H](C)NC(=O)c3cccnc3)c2n1
InChIInChI=1S/C28H22ClF2N5O2/c1-16-9-25(36-14-20(31)13-33-36)21-6-3-7-26(27(21)34-16)38-15-23-22(10-19(30)11-24(23)29)17(2)35-28(37)18-5-4-8-32-12-18/h3-14,17H,15H2,1-2H3,(H,35,37)/t17-/m0/s1
InChIKeyYOTQJLUBMKJUFA-KRWDZBQOSA-N
XLogP6.13
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.97
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(1S)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]ethyl]pyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-Chloro-4-fluorophenyl)-[4-fluoro-4-[(2-quinolin-8-yloxyethylamino)methyl]piperidin-1-yl]methanone
CID 132256724
3-{5-chloro-4-[2-methyl-4-(2-methyl-2H-pyrazol-3-yl)-quinolin-8-yloxymethyl]-pyridin-3-yl}-N,N-dimethyl-propionamide
CID 44190756
N-{5-chloro-4-[2-methyl-4-(2-methyl-2H-pyrazol-3-yl)-quinolin-8-yloxymethyl]-pyridin-3-ylmethyl}-isobutyramide
CID 44190850
3-{5-chloro-4-[2-methyl-4-(2-methyl-2H-pyrazol-3-yl)-quinolin-8-yloxymethyl]-pyridin-3-yl}-propionamide
CID 44190853
N-{5-chloro-4-[2-methyl-4-(2-methyl-2H-pyrazol-3-yl)-quinolin-8-yloxymethyl]-pyridin-3-ylmethyl}-acetamide
CID 44190854
1-{5-chloro-4-[2-methyl-4-(2-methyl-2H-pyrazol-3-yl)-quinolin-8-yloxymethyl]-pyridin-3-ylmethyl}-1H-pyridin-2-one
CID 44190942
1-{5-chloro-4-[2-methyl-4-(2-methyl-2H-pyrazol-3-yl)-quinolin-8-yloxymethyl]-pyridin-3-ylmethyl}-3-trifluoromethyl-1H-pyridin-2-one
CID 44190944
N-(8-chloro-4-methyl-3-oxo-3,4-dihydro-2H-benzo[b][1,4]oxazin-6-yl)-1-(quinolin-5-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 134610295
US10364238, Example 3
CID 121365013
N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-8-methoxy-2-methylquinoline-3-carboxamide
CID 46975428
N-[[5-[8-[[4-chloro-2-[[2-oxo-3-(trifluoromethyl)pyridin-1-yl]methyl]pyridin-3-yl]methoxy]-2-methylquinolin-4-yl]-1H-pyrazol-4-yl]methyl]acetamide
CID 25015859
1-[[4-Chloro-3-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]-6-methyl-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile
CID 25017677

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]ethyl]pyridine-3-carboxamide?
The IUPAC name of N-[(1S)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]ethyl]pyridine-3-carboxamide (CID 154623292) is N-[(1S)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]ethyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]ethyl]pyridine-3-carboxamide?
The canonical SMILES for N-[(1S)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]ethyl]pyridine-3-carboxamide is Cc1cc(-n2cc(F)cn2)c2cccc(OCc3c(Cl)cc(F)cc3[C@H](C)NC(=O)c3cccnc3)c2n1.
What is the InChIKey of N-[(1S)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]ethyl]pyridine-3-carboxamide?
The InChIKey is YOTQJLUBMKJUFA-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H22ClF2N5O2/c1-16-9-25(36-14-20(31)13-33-36)21-6-3-7-26(27(21)34-16)38-15-23-22(10-19(30)11-24(23)29)17(2)35-28(37)18-5-4-8-32-12-18/h3-14,17H,15H2,1-2H3,(H,35,37)/t17-/m0/s1.
What are the key properties of N-[(1S)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]ethyl]pyridine-3-carboxamide?
N-[(1S)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]ethyl]pyridine-3-carboxamide has a molecular weight of 533.97 g/mol, XLogP of 6.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 154623292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).