[2-(azepan-3-ylamino)pyrrolo[1,2-b]pyridazin-7-yl]-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]amino]methanol

C19H25F2N7O — CID 146274132

IUPAC[2-(azepan-3-ylamino)pyrrolo[1,2-b]pyridazin-7-yl]-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]amino]methanol
SMILESCn1cc(NC(O)c2ccc3ccc(NC4CCCCNC4)nn23)c(C(F)F)n1
InChIInChI=1S/C19H25F2N7O/c1-27-11-14(17(26-27)18(20)21)24-19(29)15-7-5-13-6-8-16(25-28(13)15)23-12-4-2-3-9-22-10-12/h5-8,11-12,18-19,22,24,29H,2-4,9-10H2,1H3,(H,23,25)
InChIKeyUIWQSFWJXMQHOZ-UHFFFAOYSA-N
MW405.45 g/mol
LogP2.66
Rot. Bonds6

About [2-(azepan-3-ylamino)pyrrolo[1,2-b]pyridazin-7-yl]-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]amino]methanol

[2-(azepan-3-ylamino)pyrrolo[1,2-b]pyridazin-7-yl]-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]amino]methanol (PubChem CID 146274132) has the molecular formula C19H25F2N7O and a molecular weight of 405.45 g/mol. Its IUPAC name is [2-(azepan-3-ylamino)pyrrolo[1,2-b]pyridazin-7-yl]-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]amino]methanol.

Molecular Properties

Compound Name[2-(azepan-3-ylamino)pyrrolo[1,2-b]pyridazin-7-yl]-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]amino]methanol
PubChem CID146274132
Molecular FormulaC19H25F2N7O
Molecular Weight405.45 g/mol
Exact Mass405.21
IUPAC Name[2-(azepan-3-ylamino)pyrrolo[1,2-b]pyridazin-7-yl]-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]amino]methanol
SMILESCn1cc(NC(O)c2ccc3ccc(NC4CCCCNC4)nn23)c(C(F)F)n1
InChIInChI=1S/C19H25F2N7O/c1-27-11-14(17(26-27)18(20)21)24-19(29)15-7-5-13-6-8-16(25-28(13)15)23-12-4-2-3-9-22-10-12/h5-8,11-12,18-19,22,24,29H,2-4,9-10H2,1H3,(H,23,25)
InChIKeyUIWQSFWJXMQHOZ-UHFFFAOYSA-N
XLogP2.66
TPSA91.44 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 52.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-(azepan-3-ylamino)-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 122516502
5-[[(3S)-azepan-3-yl]amino]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 122516636
N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-[[(3R)-piperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-7-carboxamide
CID 122196171
[2-[[(1R,2S)-2-aminocyclohexyl]amino]pyrrolo[1,2-b]pyridazin-7-yl]-[[4-(difluoromethyl)thiophen-3-yl]amino]methanol
CID 134276577
2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide
CID 122196066
[(3-chloro-1-methylpyrazol-4-yl)amino]-[2-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrrolo[1,2-b]pyridazin-7-yl]methanol
CID 146274106
2-(azepan-3-ylamino)-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 134263721
2-(1,4-diazepan-1-yl)-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide
CID 122515382
N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-[[(3R,5R)-5-fluoropiperidin-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
CID 122515119
2-[[(3R)-1-[7-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]carbamoyl]pyrrolo[1,2-b]pyridazin-2-yl]piperidin-3-yl]amino]-2,2-difluoroacetic acid
CID 134276563
N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-5-[[(3R,5R)-5-fluoropiperidin-3-yl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 122516563
[6-(difluoromethyl)-3-[6-[[(3R)-piperidin-3-yl]amino]-2-pyridinyl]imidazo[1,2-b]pyridazin-7-yl]methanol
CID 171431688

Frequently Asked Questions

What is the IUPAC name of [2-(azepan-3-ylamino)pyrrolo[1,2-b]pyridazin-7-yl]-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]amino]methanol?
The IUPAC name of [2-(azepan-3-ylamino)pyrrolo[1,2-b]pyridazin-7-yl]-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]amino]methanol (CID 146274132) is [2-(azepan-3-ylamino)pyrrolo[1,2-b]pyridazin-7-yl]-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]amino]methanol.
What is the SMILES notation for [2-(azepan-3-ylamino)pyrrolo[1,2-b]pyridazin-7-yl]-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]amino]methanol?
The canonical SMILES for [2-(azepan-3-ylamino)pyrrolo[1,2-b]pyridazin-7-yl]-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]amino]methanol is Cn1cc(NC(O)c2ccc3ccc(NC4CCCCNC4)nn23)c(C(F)F)n1.
What is the InChIKey of [2-(azepan-3-ylamino)pyrrolo[1,2-b]pyridazin-7-yl]-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]amino]methanol?
The InChIKey is UIWQSFWJXMQHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F2N7O/c1-27-11-14(17(26-27)18(20)21)24-19(29)15-7-5-13-6-8-16(25-28(13)15)23-12-4-2-3-9-22-10-12/h5-8,11-12,18-19,22,24,29H,2-4,9-10H2,1H3,(H,23,25).
What are the key properties of [2-(azepan-3-ylamino)pyrrolo[1,2-b]pyridazin-7-yl]-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]amino]methanol?
[2-(azepan-3-ylamino)pyrrolo[1,2-b]pyridazin-7-yl]-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]amino]methanol has a molecular weight of 405.45 g/mol, XLogP of 2.66, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azepan-3-ylamino)pyrrolo[1,2-b]pyridazin-7-yl]-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]amino]methanol is sourced from PubChem (CID 146274132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).