[2-[[(1R,2S)-2-aminocyclohexyl]amino]pyrrolo[1,2-b]pyridazin-7-yl]-[[4-(difluoromethyl)thiophen-3-yl]amino]methanol

C19H23F2N5OS — CID 134276577

IUPAC[2-[[(1R,2S)-2-aminocyclohexyl]amino]pyrrolo[1,2-b]pyridazin-7-yl]-[[4-(difluoromethyl)thiophen-3-yl]amino]methanol
SMILESN[C@H]1CCCC[C@H]1Nc1ccc2ccc(C(O)Nc3cscc3C(F)F)n2n1
InChIInChI=1S/C19H23F2N5OS/c20-18(21)12-9-28-10-15(12)24-19(27)16-7-5-11-6-8-17(25-26(11)16)23-14-4-2-1-3-13(14)22/h5-10,13-14,18-19,24,27H,1-4,22H2,(H,23,25)/t13-,14+,19?/m0/s1
InChIKeyRBIOEVPVYVVRQE-PFCANICASA-N
MW407.49 g/mol
LogP4.12
Rot. Bonds6

About [2-[[(1R,2S)-2-aminocyclohexyl]amino]pyrrolo[1,2-b]pyridazin-7-yl]-[[4-(difluoromethyl)thiophen-3-yl]amino]methanol

[2-[[(1R,2S)-2-aminocyclohexyl]amino]pyrrolo[1,2-b]pyridazin-7-yl]-[[4-(difluoromethyl)thiophen-3-yl]amino]methanol (PubChem CID 134276577) has the molecular formula C19H23F2N5OS and a molecular weight of 407.49 g/mol. Its IUPAC name is [2-[[(1R,2S)-2-aminocyclohexyl]amino]pyrrolo[1,2-b]pyridazin-7-yl]-[[4-(difluoromethyl)thiophen-3-yl]amino]methanol.

Molecular Properties

Compound Name[2-[[(1R,2S)-2-aminocyclohexyl]amino]pyrrolo[1,2-b]pyridazin-7-yl]-[[4-(difluoromethyl)thiophen-3-yl]amino]methanol
PubChem CID134276577
Molecular FormulaC19H23F2N5OS
Molecular Weight407.49 g/mol
Exact Mass407.16
IUPAC Name[2-[[(1R,2S)-2-aminocyclohexyl]amino]pyrrolo[1,2-b]pyridazin-7-yl]-[[4-(difluoromethyl)thiophen-3-yl]amino]methanol
SMILESN[C@H]1CCCC[C@H]1Nc1ccc2ccc(C(O)Nc3cscc3C(F)F)n2n1
InChIInChI=1S/C19H23F2N5OS/c20-18(21)12-9-28-10-15(12)24-19(27)16-7-5-11-6-8-17(25-26(11)16)23-14-4-2-1-3-13(14)22/h5-10,13-14,18-19,24,27H,1-4,22H2,(H,23,25)/t13-,14+,19?/m0/s1
InChIKeyRBIOEVPVYVVRQE-PFCANICASA-N
XLogP4.12
TPSA87.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 54.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[2-(difluoromethyl)phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide
CID 122515532
2-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-[4-(difluoromethyl)thiophen-3-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide
CID 122515383
2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide
CID 122196066
[2-(azepan-3-ylamino)pyrrolo[1,2-b]pyridazin-7-yl]-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]amino]methanol
CID 146274132
2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(4-bromothiophen-3-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
CID 122541859
2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[2-(difluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 134263755
cis-(1R,2S)-2-N-(5-bromo-2-pyridinyl)cyclohexane-1,2-diamine
CID 93453964
2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(4-bromothiophen-3-yl)thieno[2,3-b]pyrazine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 134263389
N-[1-tert-butyl-3-(difluoromethyl)pyrazol-4-yl]-2-[[(1R,2S)-2-hydroxycyclohexyl]amino]pyrrolo[1,2-b]pyridazine-7-carboxamide
CID 122515374
methyl 6-[[(1R,2R)-2-aminocyclohexyl]amino]pyridazine-3-carboxylate
CID 93454058
2-N-(5-iodo-2-pyridinyl)cyclohexane-1,2-diamine
CID 58464157
2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[2-(trifluoromethyl)thiophen-3-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
CID 122541763

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2S)-2-aminocyclohexyl]amino]pyrrolo[1,2-b]pyridazin-7-yl]-[[4-(difluoromethyl)thiophen-3-yl]amino]methanol?
The IUPAC name of [2-[[(1R,2S)-2-aminocyclohexyl]amino]pyrrolo[1,2-b]pyridazin-7-yl]-[[4-(difluoromethyl)thiophen-3-yl]amino]methanol (CID 134276577) is [2-[[(1R,2S)-2-aminocyclohexyl]amino]pyrrolo[1,2-b]pyridazin-7-yl]-[[4-(difluoromethyl)thiophen-3-yl]amino]methanol.
What is the SMILES notation for [2-[[(1R,2S)-2-aminocyclohexyl]amino]pyrrolo[1,2-b]pyridazin-7-yl]-[[4-(difluoromethyl)thiophen-3-yl]amino]methanol?
The canonical SMILES for [2-[[(1R,2S)-2-aminocyclohexyl]amino]pyrrolo[1,2-b]pyridazin-7-yl]-[[4-(difluoromethyl)thiophen-3-yl]amino]methanol is N[C@H]1CCCC[C@H]1Nc1ccc2ccc(C(O)Nc3cscc3C(F)F)n2n1.
What is the InChIKey of [2-[[(1R,2S)-2-aminocyclohexyl]amino]pyrrolo[1,2-b]pyridazin-7-yl]-[[4-(difluoromethyl)thiophen-3-yl]amino]methanol?
The InChIKey is RBIOEVPVYVVRQE-PFCANICASA-N. The full InChI is InChI=1S/C19H23F2N5OS/c20-18(21)12-9-28-10-15(12)24-19(27)16-7-5-11-6-8-17(25-26(11)16)23-14-4-2-1-3-13(14)22/h5-10,13-14,18-19,24,27H,1-4,22H2,(H,23,25)/t13-,14+,19?/m0/s1.
What are the key properties of [2-[[(1R,2S)-2-aminocyclohexyl]amino]pyrrolo[1,2-b]pyridazin-7-yl]-[[4-(difluoromethyl)thiophen-3-yl]amino]methanol?
[2-[[(1R,2S)-2-aminocyclohexyl]amino]pyrrolo[1,2-b]pyridazin-7-yl]-[[4-(difluoromethyl)thiophen-3-yl]amino]methanol has a molecular weight of 407.49 g/mol, XLogP of 4.12, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,2S)-2-aminocyclohexyl]amino]pyrrolo[1,2-b]pyridazin-7-yl]-[[4-(difluoromethyl)thiophen-3-yl]amino]methanol is sourced from PubChem (CID 134276577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).