(3R)-N-[4-[8-cyclopropyl-6-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]imidazo[1,2-b]pyridazin-2-yl]-3-fluorophenyl]-3-hydroxypyrrolidine-1-carboxamide

C31H31FN6O3 — CID 146596203

IUPAC(3R)-N-[4-[8-cyclopropyl-6-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]imidazo[1,2-b]pyridazin-2-yl]-3-fluorophenyl]-3-hydroxypyrrolidine-1-carboxamide
SMILESC[C@@H]1c2ccccc2CCN1C(=O)c1cc(C2CC2)c2nc(-c3ccc(NC(=O)N4CC[C@@H](O)C4)cc3F)cn2n1
InChIInChI=1S/C31H31FN6O3/c1-18-23-5-3-2-4-19(23)10-13-37(18)30(40)27-15-25(20-6-7-20)29-34-28(17-38(29)35-27)24-9-8-21(14-26(24)32)33-31(41)36-12-11-22(39)16-36/h2-5,8-9,14-15,17-18,20,22,39H,6-7,10-13,16H2,1H3,(H,33,41)/t18-,22-/m1/s1
InChIKeyAKWDMMHGLSJSKO-XMSQKQJNSA-N
MW554.63 g/mol
LogP4.77
Rot. Bonds4

About (3R)-N-[4-[8-cyclopropyl-6-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]imidazo[1,2-b]pyridazin-2-yl]-3-fluorophenyl]-3-hydroxypyrrolidine-1-carboxamide

(3R)-N-[4-[8-cyclopropyl-6-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]imidazo[1,2-b]pyridazin-2-yl]-3-fluorophenyl]-3-hydroxypyrrolidine-1-carboxamide (PubChem CID 146596203) has the molecular formula C31H31FN6O3 and a molecular weight of 554.63 g/mol. Its IUPAC name is (3R)-N-[4-[8-cyclopropyl-6-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]imidazo[1,2-b]pyridazin-2-yl]-3-fluorophenyl]-3-hydroxypyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3R)-N-[4-[8-cyclopropyl-6-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]imidazo[1,2-b]pyridazin-2-yl]-3-fluorophenyl]-3-hydroxypyrrolidine-1-carboxamide
PubChem CID146596203
Molecular FormulaC31H31FN6O3
Molecular Weight554.63 g/mol
Exact Mass554.24
IUPAC Name(3R)-N-[4-[8-cyclopropyl-6-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]imidazo[1,2-b]pyridazin-2-yl]-3-fluorophenyl]-3-hydroxypyrrolidine-1-carboxamide
SMILESC[C@@H]1c2ccccc2CCN1C(=O)c1cc(C2CC2)c2nc(-c3ccc(NC(=O)N4CC[C@@H](O)C4)cc3F)cn2n1
InChIInChI=1S/C31H31FN6O3/c1-18-23-5-3-2-4-19(23)10-13-37(18)30(40)27-15-25(20-6-7-20)29-34-28(17-38(29)35-27)24-9-8-21(14-26(24)32)33-31(41)36-12-11-22(39)16-36/h2-5,8-9,14-15,17-18,20,22,39H,6-7,10-13,16H2,1H3,(H,33,41)/t18-,22-/m1/s1
InChIKeyAKWDMMHGLSJSKO-XMSQKQJNSA-N
XLogP4.77
TPSA103.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.63
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-fluoro-4-[8-(3-fluorophenyl)-6-(1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)imidazo[1,2-b]pyridazin-2-yl]phenyl]pyrrolidine-1-carboxamide
CID 146638764
[2-[6-(cyclopentylmethyl)-4-fluoro-3-pyridinyl]-8-ethylimidazo[1,2-b]pyridazin-6-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 146638767
1-[4-[8-cyclopropyl-6-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]imidazo[1,2-a]pyridin-2-yl]-3-fluorophenyl]pyrazole-4-carboxamide
CID 156778434
1-[4-[8-cyclopropyl-6-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]imidazo[1,2-a]pyridin-2-yl]-3-fluorophenyl]-N-methylsulfonylazetidine-3-carboxamide
CID 146638104
1-[4-[7-cyclopropyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]azetidine-3-carboxamide
CID 142600224
[7-cyclopropyl-2-[2-fluoro-4-[(3S)-3-methylpyrrolidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 155312713
[7-cyclopropyl-2-[4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-fluorophenyl]-[1,3]oxazolo[5,4-b]pyridin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 155724770
[7-cyclopropyl-2-[4-[(4S)-3,3-difluoro-4-hydroxypyrrolidin-1-yl]-2-fluorophenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 142600188
(5-cyclopropyl-6-methylpyridazin-3-yl)-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 146596366
1-[4-[7-cyclopropyl-5-(1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]piperidine-3-carboxylic acid
CID 142600091
1-[4-[7-cyclopropyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]piperidine-3-carboxylic acid
CID 142600076
[8-cyclopropyl-2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)imidazo[1,2-a]pyridin-6-yl]-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 146638106

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[4-[8-cyclopropyl-6-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]imidazo[1,2-b]pyridazin-2-yl]-3-fluorophenyl]-3-hydroxypyrrolidine-1-carboxamide?
The IUPAC name of (3R)-N-[4-[8-cyclopropyl-6-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]imidazo[1,2-b]pyridazin-2-yl]-3-fluorophenyl]-3-hydroxypyrrolidine-1-carboxamide (CID 146596203) is (3R)-N-[4-[8-cyclopropyl-6-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]imidazo[1,2-b]pyridazin-2-yl]-3-fluorophenyl]-3-hydroxypyrrolidine-1-carboxamide.
What is the SMILES notation for (3R)-N-[4-[8-cyclopropyl-6-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]imidazo[1,2-b]pyridazin-2-yl]-3-fluorophenyl]-3-hydroxypyrrolidine-1-carboxamide?
The canonical SMILES for (3R)-N-[4-[8-cyclopropyl-6-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]imidazo[1,2-b]pyridazin-2-yl]-3-fluorophenyl]-3-hydroxypyrrolidine-1-carboxamide is C[C@@H]1c2ccccc2CCN1C(=O)c1cc(C2CC2)c2nc(-c3ccc(NC(=O)N4CC[C@@H](O)C4)cc3F)cn2n1.
What is the InChIKey of (3R)-N-[4-[8-cyclopropyl-6-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]imidazo[1,2-b]pyridazin-2-yl]-3-fluorophenyl]-3-hydroxypyrrolidine-1-carboxamide?
The InChIKey is AKWDMMHGLSJSKO-XMSQKQJNSA-N. The full InChI is InChI=1S/C31H31FN6O3/c1-18-23-5-3-2-4-19(23)10-13-37(18)30(40)27-15-25(20-6-7-20)29-34-28(17-38(29)35-27)24-9-8-21(14-26(24)32)33-31(41)36-12-11-22(39)16-36/h2-5,8-9,14-15,17-18,20,22,39H,6-7,10-13,16H2,1H3,(H,33,41)/t18-,22-/m1/s1.
What are the key properties of (3R)-N-[4-[8-cyclopropyl-6-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]imidazo[1,2-b]pyridazin-2-yl]-3-fluorophenyl]-3-hydroxypyrrolidine-1-carboxamide?
(3R)-N-[4-[8-cyclopropyl-6-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]imidazo[1,2-b]pyridazin-2-yl]-3-fluorophenyl]-3-hydroxypyrrolidine-1-carboxamide has a molecular weight of 554.63 g/mol, XLogP of 4.77, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[4-[8-cyclopropyl-6-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]imidazo[1,2-b]pyridazin-2-yl]-3-fluorophenyl]-3-hydroxypyrrolidine-1-carboxamide is sourced from PubChem (CID 146596203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).