1-[6-[9-(difluoromethyl)-8-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6-hexahydro-1H-pyrrolo[1,2-a][1]benzazepin-2-yl]-4-methoxy-2-pyridinyl]-3-methylurea

C26H30F2N6O2 — CID 145408828

IUPAC1-[6-[9-(difluoromethyl)-8-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6-hexahydro-1H-pyrrolo[1,2-a][1]benzazepin-2-yl]-4-methoxy-2-pyridinyl]-3-methylurea
SMILESCNC(=O)Nc1cc(OC)cc(C2CC3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc4N3C2)n1
InChIInChI=1S/C26H30F2N6O2/c1-29-26(35)32-24-10-19(36-3)9-22(31-24)16-7-18-6-4-5-15-8-20(17-12-30-33(2)13-17)21(25(27)28)11-23(15)34(18)14-16/h8-13,16,18,25H,4-7,14H2,1-3H3,(H2,29,31,32,35)
InChIKeyMVRPBRUHTHEDBR-UHFFFAOYSA-N
MW496.56 g/mol
LogP4.88
Rot. Bonds5

About 1-[6-[9-(difluoromethyl)-8-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6-hexahydro-1H-pyrrolo[1,2-a][1]benzazepin-2-yl]-4-methoxy-2-pyridinyl]-3-methylurea

1-[6-[9-(difluoromethyl)-8-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6-hexahydro-1H-pyrrolo[1,2-a][1]benzazepin-2-yl]-4-methoxy-2-pyridinyl]-3-methylurea (PubChem CID 145408828) has the molecular formula C26H30F2N6O2 and a molecular weight of 496.56 g/mol. Its IUPAC name is 1-[6-[9-(difluoromethyl)-8-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6-hexahydro-1H-pyrrolo[1,2-a][1]benzazepin-2-yl]-4-methoxy-2-pyridinyl]-3-methylurea.

Molecular Properties

Compound Name1-[6-[9-(difluoromethyl)-8-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6-hexahydro-1H-pyrrolo[1,2-a][1]benzazepin-2-yl]-4-methoxy-2-pyridinyl]-3-methylurea
PubChem CID145408828
Molecular FormulaC26H30F2N6O2
Molecular Weight496.56 g/mol
Exact Mass496.24
IUPAC Name1-[6-[9-(difluoromethyl)-8-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6-hexahydro-1H-pyrrolo[1,2-a][1]benzazepin-2-yl]-4-methoxy-2-pyridinyl]-3-methylurea
SMILESCNC(=O)Nc1cc(OC)cc(C2CC3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc4N3C2)n1
InChIInChI=1S/C26H30F2N6O2/c1-29-26(35)32-24-10-19(36-3)9-22(31-24)16-7-18-6-4-5-15-8-20(17-12-30-33(2)13-17)21(25(27)28)11-23(15)34(18)14-16/h8-13,16,18,25H,4-7,14H2,1-3H3,(H2,29,31,32,35)
InChIKeyMVRPBRUHTHEDBR-UHFFFAOYSA-N
XLogP4.88
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.56
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[6-[9-(difluoromethyl)-8-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6-hexahydro-1H-pyrrolo[1,2-a][1]benzazepin-2-yl]-4-methoxy-2-pyridinyl]-3-methylurea 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

4-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6-(4-methoxyphenyl)-N-methyl-1,3-dihydroisoindole-2-carboxamide
CID 171417307
1-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-3,4,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-5-carboxamide
CID 162615679
6-(8-azabicyclo[3.2.1]octan-3-yl)-4-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1,3-dihydroisoindole-2-carboxamide
CID 171417224
8-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6-(1-hydroxypiperidin-4-yl)-N-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 170973220
methyl 1-[[8-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-2-(methylcarbamoyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]piperidine-3-carboxylate
CID 170973219
1-(1-cyclopropylethyl)-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
CID 139385826
5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1,6-naphthyridine-7-carboxamide
CID 166806625
1-[8-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-4-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-N-methylethenamine
CID 166976564
(5R)-3-cyclopropyl-1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5,7-dimethyl-5,8-dihydroimidazo[1,5-a]pyrazin-6-one
CID 139570976
3-cyclopropyl-1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-7-ethyl-5,8-dihydroimidazo[1,5-a]pyrazin-6-one
CID 139558246
5-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-N-methyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 162617959
1-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[(4R)-oxepan-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 121372979

Frequently Asked Questions

What is the IUPAC name of 1-[6-[9-(difluoromethyl)-8-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6-hexahydro-1H-pyrrolo[1,2-a][1]benzazepin-2-yl]-4-methoxy-2-pyridinyl]-3-methylurea?
The IUPAC name of 1-[6-[9-(difluoromethyl)-8-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6-hexahydro-1H-pyrrolo[1,2-a][1]benzazepin-2-yl]-4-methoxy-2-pyridinyl]-3-methylurea (CID 145408828) is 1-[6-[9-(difluoromethyl)-8-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6-hexahydro-1H-pyrrolo[1,2-a][1]benzazepin-2-yl]-4-methoxy-2-pyridinyl]-3-methylurea.
What is the SMILES notation for 1-[6-[9-(difluoromethyl)-8-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6-hexahydro-1H-pyrrolo[1,2-a][1]benzazepin-2-yl]-4-methoxy-2-pyridinyl]-3-methylurea?
The canonical SMILES for 1-[6-[9-(difluoromethyl)-8-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6-hexahydro-1H-pyrrolo[1,2-a][1]benzazepin-2-yl]-4-methoxy-2-pyridinyl]-3-methylurea is CNC(=O)Nc1cc(OC)cc(C2CC3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc4N3C2)n1.
What is the InChIKey of 1-[6-[9-(difluoromethyl)-8-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6-hexahydro-1H-pyrrolo[1,2-a][1]benzazepin-2-yl]-4-methoxy-2-pyridinyl]-3-methylurea?
The InChIKey is MVRPBRUHTHEDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F2N6O2/c1-29-26(35)32-24-10-19(36-3)9-22(31-24)16-7-18-6-4-5-15-8-20(17-12-30-33(2)13-17)21(25(27)28)11-23(15)34(18)14-16/h8-13,16,18,25H,4-7,14H2,1-3H3,(H2,29,31,32,35).
What are the key properties of 1-[6-[9-(difluoromethyl)-8-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6-hexahydro-1H-pyrrolo[1,2-a][1]benzazepin-2-yl]-4-methoxy-2-pyridinyl]-3-methylurea?
1-[6-[9-(difluoromethyl)-8-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6-hexahydro-1H-pyrrolo[1,2-a][1]benzazepin-2-yl]-4-methoxy-2-pyridinyl]-3-methylurea has a molecular weight of 496.56 g/mol, XLogP of 4.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[9-(difluoromethyl)-8-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6-hexahydro-1H-pyrrolo[1,2-a][1]benzazepin-2-yl]-4-methoxy-2-pyridinyl]-3-methylurea is sourced from PubChem (CID 145408828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).