4-[[(1R,3S)-3-(methanesulfonamido)-2,2,3-trimethylcyclopentyl]amino]-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide

C23H30N6O4S — CID 86707710

IUPAC4-[[(1R,3S)-3-(methanesulfonamido)-2,2,3-trimethylcyclopentyl]amino]-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide
SMILESCOc1ccc(-c2cc3c(N[C@@H]4CC[C@](C)(NS(C)(=O)=O)C4(C)C)c(C(N)=O)cnn3c2)cn1
InChIInChI=1S/C23H30N6O4S/c1-22(2)18(8-9-23(22,3)28-34(5,31)32)27-20-16(21(24)30)12-26-29-13-15(10-17(20)29)14-6-7-19(33-4)25-11-14/h6-7,10-13,18,27-28H,8-9H2,1-5H3,(H2,24,30)/t18-,23+/m1/s1
InChIKeySOEFLHKERSTVLR-JPYJTQIMSA-N
MW486.60 g/mol
LogP2.41
Rot. Bonds7

About 4-[[(1R,3S)-3-(methanesulfonamido)-2,2,3-trimethylcyclopentyl]amino]-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide

4-[[(1R,3S)-3-(methanesulfonamido)-2,2,3-trimethylcyclopentyl]amino]-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide (PubChem CID 86707710) has the molecular formula C23H30N6O4S and a molecular weight of 486.60 g/mol. Its IUPAC name is 4-[[(1R,3S)-3-(methanesulfonamido)-2,2,3-trimethylcyclopentyl]amino]-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound Name4-[[(1R,3S)-3-(methanesulfonamido)-2,2,3-trimethylcyclopentyl]amino]-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide
PubChem CID86707710
Molecular FormulaC23H30N6O4S
Molecular Weight486.60 g/mol
Exact Mass486.20
IUPAC Name4-[[(1R,3S)-3-(methanesulfonamido)-2,2,3-trimethylcyclopentyl]amino]-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide
SMILESCOc1ccc(-c2cc3c(N[C@@H]4CC[C@](C)(NS(C)(=O)=O)C4(C)C)c(C(N)=O)cnn3c2)cn1
InChIInChI=1S/C23H30N6O4S/c1-22(2)18(8-9-23(22,3)28-34(5,31)32)27-20-16(21(24)30)12-26-29-13-15(10-17(20)29)14-6-7-19(33-4)25-11-14/h6-7,10-13,18,27-28H,8-9H2,1-5H3,(H2,24,30)/t18-,23+/m1/s1
InChIKeySOEFLHKERSTVLR-JPYJTQIMSA-N
XLogP2.41
TPSA140.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.60
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[[(1R,3S)-3-(methanesulfonamido)-2,2,3-trimethylcyclopentyl]amino]-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,3S)-3-(methanesulfonamido)-2,2,3-trimethylcyclopentyl]amino]-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of 4-[[(1R,3S)-3-(methanesulfonamido)-2,2,3-trimethylcyclopentyl]amino]-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide (CID 86707710) is 4-[[(1R,3S)-3-(methanesulfonamido)-2,2,3-trimethylcyclopentyl]amino]-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for 4-[[(1R,3S)-3-(methanesulfonamido)-2,2,3-trimethylcyclopentyl]amino]-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for 4-[[(1R,3S)-3-(methanesulfonamido)-2,2,3-trimethylcyclopentyl]amino]-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide is COc1ccc(-c2cc3c(N[C@@H]4CC[C@](C)(NS(C)(=O)=O)C4(C)C)c(C(N)=O)cnn3c2)cn1.
What is the InChIKey of 4-[[(1R,3S)-3-(methanesulfonamido)-2,2,3-trimethylcyclopentyl]amino]-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is SOEFLHKERSTVLR-JPYJTQIMSA-N. The full InChI is InChI=1S/C23H30N6O4S/c1-22(2)18(8-9-23(22,3)28-34(5,31)32)27-20-16(21(24)30)12-26-29-13-15(10-17(20)29)14-6-7-19(33-4)25-11-14/h6-7,10-13,18,27-28H,8-9H2,1-5H3,(H2,24,30)/t18-,23+/m1/s1.
What are the key properties of 4-[[(1R,3S)-3-(methanesulfonamido)-2,2,3-trimethylcyclopentyl]amino]-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide?
4-[[(1R,3S)-3-(methanesulfonamido)-2,2,3-trimethylcyclopentyl]amino]-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 486.60 g/mol, XLogP of 2.41, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,3S)-3-(methanesulfonamido)-2,2,3-trimethylcyclopentyl]amino]-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 86707710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).