(3S)-N-[1-(fluoromethyl)cyclopropyl]-1-[6-[2-(methoxymethoxy)-4-(6-methoxypyridazin-4-yl)phenyl]pyridazin-3-yl]pyrrolidin-3-amine

C25H29FN6O3 — CID 175852559

IUPAC(3S)-N-[1-(fluoromethyl)cyclopropyl]-1-[6-[2-(methoxymethoxy)-4-(6-methoxypyridazin-4-yl)phenyl]pyridazin-3-yl]pyrrolidin-3-amine
SMILESCOCOc1cc(-c2cnnc(OC)c2)ccc1-c1ccc(N2CC[C@H](NC3(CF)CC3)C2)nn1
InChIInChI=1S/C25H29FN6O3/c1-33-16-35-22-11-17(18-12-24(34-2)31-27-13-18)3-4-20(22)21-5-6-23(30-29-21)32-10-7-19(14-32)28-25(15-26)8-9-25/h3-6,11-13,19,28H,7-10,14-16H2,1-2H3/t19-/m0/s1
InChIKeyKYIMXEBQKFMDNM-IBGZPJMESA-N
MW480.54 g/mol
LogP3.26
Rot. Bonds10

About (3S)-N-[1-(fluoromethyl)cyclopropyl]-1-[6-[2-(methoxymethoxy)-4-(6-methoxypyridazin-4-yl)phenyl]pyridazin-3-yl]pyrrolidin-3-amine

(3S)-N-[1-(fluoromethyl)cyclopropyl]-1-[6-[2-(methoxymethoxy)-4-(6-methoxypyridazin-4-yl)phenyl]pyridazin-3-yl]pyrrolidin-3-amine (PubChem CID 175852559) has the molecular formula C25H29FN6O3 and a molecular weight of 480.54 g/mol. Its IUPAC name is (3S)-N-[1-(fluoromethyl)cyclopropyl]-1-[6-[2-(methoxymethoxy)-4-(6-methoxypyridazin-4-yl)phenyl]pyridazin-3-yl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-N-[1-(fluoromethyl)cyclopropyl]-1-[6-[2-(methoxymethoxy)-4-(6-methoxypyridazin-4-yl)phenyl]pyridazin-3-yl]pyrrolidin-3-amine
PubChem CID175852559
Molecular FormulaC25H29FN6O3
Molecular Weight480.54 g/mol
Exact Mass480.23
IUPAC Name(3S)-N-[1-(fluoromethyl)cyclopropyl]-1-[6-[2-(methoxymethoxy)-4-(6-methoxypyridazin-4-yl)phenyl]pyridazin-3-yl]pyrrolidin-3-amine
SMILESCOCOc1cc(-c2cnnc(OC)c2)ccc1-c1ccc(N2CC[C@H](NC3(CF)CC3)C2)nn1
InChIInChI=1S/C25H29FN6O3/c1-33-16-35-22-11-17(18-12-24(34-2)31-27-13-18)3-4-20(22)21-5-6-23(30-29-21)32-10-7-19(14-32)28-25(15-26)8-9-25/h3-6,11-13,19,28H,7-10,14-16H2,1-2H3/t19-/m0/s1
InChIKeyKYIMXEBQKFMDNM-IBGZPJMESA-N
XLogP3.26
TPSA94.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[6-[(3S)-3-(cyclopropylmethylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(6-methoxypyridazin-4-yl)phenol
CID 167504035
2-[6-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(6-methoxypyridazin-4-yl)phenol
CID 167504178
2-[6-[3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(6-methoxypyridazin-4-yl)phenol
CID 167504016
N-cyclobutyl-1-[6-[5-fluoro-2-(methoxymethoxy)-4-(6-methoxypyridazin-4-yl)phenyl]pyridazin-3-yl]-3-methylpyrrolidin-3-amine
CID 175852627
4-fluoro-5-(6-methoxypyridazin-4-yl)-2-[6-[(3S)-3-[(1-methylcyclopropyl)amino]pyrrolidin-1-yl]pyridazin-3-yl]phenol
CID 167503861
(5R)-3-[[6-[2-(methoxymethoxy)-4-(6-methoxypyridazin-4-yl)phenyl]pyridazin-3-yl]-methylamino]-1,5-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 155074734
2-[6-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(5-methoxy-3-pyridinyl)phenol
CID 167503507
2-[6-[(3S)-3-(cyclopropylmethylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(6-methoxypyrimidin-4-yl)phenol
CID 167503504
2-[6-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(6-methoxypyrimidin-4-yl)phenol
CID 167503531
4-fluoro-6-[6-[(3S)-3-[[1-(fluoromethyl)cyclopropyl]amino]pyrrolidin-1-yl]-1,5-naphthyridin-2-yl]-2-methyl-1,3-benzoxazol-5-ol
CID 168978070
5-(6-methoxypyrimidin-4-yl)-2-[6-[(3R)-3-(oxetan-3-ylamino)pyrrolidin-1-yl]pyridazin-3-yl]phenol
CID 167504128
1-[8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]-N-propan-2-ylpiperidin-4-amine
CID 167503356

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[1-(fluoromethyl)cyclopropyl]-1-[6-[2-(methoxymethoxy)-4-(6-methoxypyridazin-4-yl)phenyl]pyridazin-3-yl]pyrrolidin-3-amine?
The IUPAC name of (3S)-N-[1-(fluoromethyl)cyclopropyl]-1-[6-[2-(methoxymethoxy)-4-(6-methoxypyridazin-4-yl)phenyl]pyridazin-3-yl]pyrrolidin-3-amine (CID 175852559) is (3S)-N-[1-(fluoromethyl)cyclopropyl]-1-[6-[2-(methoxymethoxy)-4-(6-methoxypyridazin-4-yl)phenyl]pyridazin-3-yl]pyrrolidin-3-amine.
What is the SMILES notation for (3S)-N-[1-(fluoromethyl)cyclopropyl]-1-[6-[2-(methoxymethoxy)-4-(6-methoxypyridazin-4-yl)phenyl]pyridazin-3-yl]pyrrolidin-3-amine?
The canonical SMILES for (3S)-N-[1-(fluoromethyl)cyclopropyl]-1-[6-[2-(methoxymethoxy)-4-(6-methoxypyridazin-4-yl)phenyl]pyridazin-3-yl]pyrrolidin-3-amine is COCOc1cc(-c2cnnc(OC)c2)ccc1-c1ccc(N2CC[C@H](NC3(CF)CC3)C2)nn1.
What is the InChIKey of (3S)-N-[1-(fluoromethyl)cyclopropyl]-1-[6-[2-(methoxymethoxy)-4-(6-methoxypyridazin-4-yl)phenyl]pyridazin-3-yl]pyrrolidin-3-amine?
The InChIKey is KYIMXEBQKFMDNM-IBGZPJMESA-N. The full InChI is InChI=1S/C25H29FN6O3/c1-33-16-35-22-11-17(18-12-24(34-2)31-27-13-18)3-4-20(22)21-5-6-23(30-29-21)32-10-7-19(14-32)28-25(15-26)8-9-25/h3-6,11-13,19,28H,7-10,14-16H2,1-2H3/t19-/m0/s1.
What are the key properties of (3S)-N-[1-(fluoromethyl)cyclopropyl]-1-[6-[2-(methoxymethoxy)-4-(6-methoxypyridazin-4-yl)phenyl]pyridazin-3-yl]pyrrolidin-3-amine?
(3S)-N-[1-(fluoromethyl)cyclopropyl]-1-[6-[2-(methoxymethoxy)-4-(6-methoxypyridazin-4-yl)phenyl]pyridazin-3-yl]pyrrolidin-3-amine has a molecular weight of 480.54 g/mol, XLogP of 3.26, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[1-(fluoromethyl)cyclopropyl]-1-[6-[2-(methoxymethoxy)-4-(6-methoxypyridazin-4-yl)phenyl]pyridazin-3-yl]pyrrolidin-3-amine is sourced from PubChem (CID 175852559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).