N-[1-(3-chloro-4-fluoroanilino)-6-methoxyisoquinolin-7-yl]-4-[(3S)-3-fluoropyrrolidin-1-yl]butanamide

C24H25ClF2N4O2 — CID 169148202

IUPACN-[1-(3-chloro-4-fluoroanilino)-6-methoxyisoquinolin-7-yl]-4-[(3S)-3-fluoropyrrolidin-1-yl]butanamide
SMILESCOc1cc2ccnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)CCCN1CC[C@H](F)C1
InChIInChI=1S/C24H25ClF2N4O2/c1-33-22-11-15-6-8-28-24(29-17-4-5-20(27)19(25)12-17)18(15)13-21(22)30-23(32)3-2-9-31-10-7-16(26)14-31/h4-6,8,11-13,16H,2-3,7,9-10,14H2,1H3,(H,28,29)(H,30,32)/t16-/m0/s1
InChIKeyQRUOBVZANVGQMU-INIZCTEOSA-N
MW474.94 g/mol
LogP5.54
Rot. Bonds8

About N-[1-(3-chloro-4-fluoroanilino)-6-methoxyisoquinolin-7-yl]-4-[(3S)-3-fluoropyrrolidin-1-yl]butanamide

N-[1-(3-chloro-4-fluoroanilino)-6-methoxyisoquinolin-7-yl]-4-[(3S)-3-fluoropyrrolidin-1-yl]butanamide (PubChem CID 169148202) has the molecular formula C24H25ClF2N4O2 and a molecular weight of 474.94 g/mol. Its IUPAC name is N-[1-(3-chloro-4-fluoroanilino)-6-methoxyisoquinolin-7-yl]-4-[(3S)-3-fluoropyrrolidin-1-yl]butanamide.

Molecular Properties

Compound NameN-[1-(3-chloro-4-fluoroanilino)-6-methoxyisoquinolin-7-yl]-4-[(3S)-3-fluoropyrrolidin-1-yl]butanamide
PubChem CID169148202
Molecular FormulaC24H25ClF2N4O2
Molecular Weight474.94 g/mol
Exact Mass474.16
IUPAC NameN-[1-(3-chloro-4-fluoroanilino)-6-methoxyisoquinolin-7-yl]-4-[(3S)-3-fluoropyrrolidin-1-yl]butanamide
SMILESCOc1cc2ccnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)CCCN1CC[C@H](F)C1
InChIInChI=1S/C24H25ClF2N4O2/c1-33-22-11-15-6-8-28-24(29-17-4-5-20(27)19(25)12-17)18(15)13-21(22)30-23(32)3-2-9-31-10-7-16(26)14-31/h4-6,8,11-13,16H,2-3,7,9-10,14H2,1H3,(H,28,29)(H,30,32)/t16-/m0/s1
InChIKeyQRUOBVZANVGQMU-INIZCTEOSA-N
XLogP5.54
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.94
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(3,4-dichloroanilino)-6-methoxyisoquinolin-7-yl]-4-piperidin-1-ylbutanamide
CID 169148268
N-[1-(4-fluoro-3-methoxyanilino)-6-methoxyisoquinolin-7-yl]-4-piperidin-1-ylbutanamide
CID 169148226
N-[1-(3-chloro-4-fluoroanilino)-6-propoxyisoquinolin-7-yl]-4-piperidin-1-ylbutanamide
CID 169148169
N-[1-(4-fluoro-3-propan-2-ylanilino)-6-methoxyisoquinolin-7-yl]-4-piperidin-1-ylbutanamide
CID 169148285
3-bromo-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]propanamide
CID 141238309
N-[1-(4-fluoro-3-methylanilino)-6-methoxyisoquinolin-7-yl]acetamide
CID 169148235
N'-[1-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]piperidin-4-yl]undecanediamide
CID 167171875
N-[3-chloro-4-(3-fluoro-4-methoxyanilino)-7-methoxycinnolin-6-yl]-4-(4-methylpiperidin-1-yl)butanamide
CID 145053248
4-(azepan-1-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide
CID 66584216
(Z)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide
CID 122235868
N-[1-(4-fluoro-3-methylanilino)-6-propoxyisoquinolin-7-yl]butanamide
CID 169148206
N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-3-(1-methylpiperidin-4-yl)prop-2-enamide
CID 78160786

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chloro-4-fluoroanilino)-6-methoxyisoquinolin-7-yl]-4-[(3S)-3-fluoropyrrolidin-1-yl]butanamide?
The IUPAC name of N-[1-(3-chloro-4-fluoroanilino)-6-methoxyisoquinolin-7-yl]-4-[(3S)-3-fluoropyrrolidin-1-yl]butanamide (CID 169148202) is N-[1-(3-chloro-4-fluoroanilino)-6-methoxyisoquinolin-7-yl]-4-[(3S)-3-fluoropyrrolidin-1-yl]butanamide.
What is the SMILES notation for N-[1-(3-chloro-4-fluoroanilino)-6-methoxyisoquinolin-7-yl]-4-[(3S)-3-fluoropyrrolidin-1-yl]butanamide?
The canonical SMILES for N-[1-(3-chloro-4-fluoroanilino)-6-methoxyisoquinolin-7-yl]-4-[(3S)-3-fluoropyrrolidin-1-yl]butanamide is COc1cc2ccnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)CCCN1CC[C@H](F)C1.
What is the InChIKey of N-[1-(3-chloro-4-fluoroanilino)-6-methoxyisoquinolin-7-yl]-4-[(3S)-3-fluoropyrrolidin-1-yl]butanamide?
The InChIKey is QRUOBVZANVGQMU-INIZCTEOSA-N. The full InChI is InChI=1S/C24H25ClF2N4O2/c1-33-22-11-15-6-8-28-24(29-17-4-5-20(27)19(25)12-17)18(15)13-21(22)30-23(32)3-2-9-31-10-7-16(26)14-31/h4-6,8,11-13,16H,2-3,7,9-10,14H2,1H3,(H,28,29)(H,30,32)/t16-/m0/s1.
What are the key properties of N-[1-(3-chloro-4-fluoroanilino)-6-methoxyisoquinolin-7-yl]-4-[(3S)-3-fluoropyrrolidin-1-yl]butanamide?
N-[1-(3-chloro-4-fluoroanilino)-6-methoxyisoquinolin-7-yl]-4-[(3S)-3-fluoropyrrolidin-1-yl]butanamide has a molecular weight of 474.94 g/mol, XLogP of 5.54, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chloro-4-fluoroanilino)-6-methoxyisoquinolin-7-yl]-4-[(3S)-3-fluoropyrrolidin-1-yl]butanamide is sourced from PubChem (CID 169148202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).