N-[(1-methylsulfonylcyclopropyl)methyl]-4-[2-[1-(2-methylsulfonylethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexan-1-amine

C31H41N5O4S2 — CID 138686248

IUPACN-[(1-methylsulfonylcyclopropyl)methyl]-4-[2-[1-(2-methylsulfonylethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexan-1-amine
SMILESCC(C)c1c(-c2cn(CCS(C)(=O)=O)c3ncccc23)[nH]c2ccc(C3CCC(NCC4(S(C)(=O)=O)CC4)CC3)nc12
InChIInChI=1S/C31H41N5O4S2/c1-20(2)27-28(24-18-36(16-17-41(3,37)38)30-23(24)6-5-15-32-30)35-26-12-11-25(34-29(26)27)21-7-9-22(10-8-21)33-19-31(13-14-31)42(4,39)40/h5-6,11-12,15,18,20-22,33,35H,7-10,13-14,16-17,19H2,1-4H3
InChIKeyMTXFWWGWASWHNU-UHFFFAOYSA-N
MW611.83 g/mol
LogP4.94
Rot. Bonds10

About N-[(1-methylsulfonylcyclopropyl)methyl]-4-[2-[1-(2-methylsulfonylethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexan-1-amine

N-[(1-methylsulfonylcyclopropyl)methyl]-4-[2-[1-(2-methylsulfonylethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexan-1-amine (PubChem CID 138686248) has the molecular formula C31H41N5O4S2 and a molecular weight of 611.83 g/mol. Its IUPAC name is N-[(1-methylsulfonylcyclopropyl)methyl]-4-[2-[1-(2-methylsulfonylethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexan-1-amine.

Molecular Properties

Compound NameN-[(1-methylsulfonylcyclopropyl)methyl]-4-[2-[1-(2-methylsulfonylethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexan-1-amine
PubChem CID138686248
Molecular FormulaC31H41N5O4S2
Molecular Weight611.83 g/mol
Exact Mass611.26
IUPAC NameN-[(1-methylsulfonylcyclopropyl)methyl]-4-[2-[1-(2-methylsulfonylethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexan-1-amine
SMILESCC(C)c1c(-c2cn(CCS(C)(=O)=O)c3ncccc23)[nH]c2ccc(C3CCC(NCC4(S(C)(=O)=O)CC4)CC3)nc12
InChIInChI=1S/C31H41N5O4S2/c1-20(2)27-28(24-18-36(16-17-41(3,37)38)30-23(24)6-5-15-32-30)35-26-12-11-25(34-29(26)27)21-7-9-22(10-8-21)33-19-31(13-14-31)42(4,39)40/h5-6,11-12,15,18,20-22,33,35H,7-10,13-14,16-17,19H2,1-4H3
InChIKeyMTXFWWGWASWHNU-UHFFFAOYSA-N
XLogP4.94
TPSA126.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.83
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(1-methylsulfonylcyclopropyl)methyl]-4-[2-[1-(2-methylsulfonylethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1-methylsulfonylcyclopropyl)methyl]-4-[2-[1-(2-methylsulfonylethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexan-1-amine?
The IUPAC name of N-[(1-methylsulfonylcyclopropyl)methyl]-4-[2-[1-(2-methylsulfonylethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexan-1-amine (CID 138686248) is N-[(1-methylsulfonylcyclopropyl)methyl]-4-[2-[1-(2-methylsulfonylethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexan-1-amine.
What is the SMILES notation for N-[(1-methylsulfonylcyclopropyl)methyl]-4-[2-[1-(2-methylsulfonylethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexan-1-amine?
The canonical SMILES for N-[(1-methylsulfonylcyclopropyl)methyl]-4-[2-[1-(2-methylsulfonylethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexan-1-amine is CC(C)c1c(-c2cn(CCS(C)(=O)=O)c3ncccc23)[nH]c2ccc(C3CCC(NCC4(S(C)(=O)=O)CC4)CC3)nc12.
What is the InChIKey of N-[(1-methylsulfonylcyclopropyl)methyl]-4-[2-[1-(2-methylsulfonylethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexan-1-amine?
The InChIKey is MTXFWWGWASWHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N5O4S2/c1-20(2)27-28(24-18-36(16-17-41(3,37)38)30-23(24)6-5-15-32-30)35-26-12-11-25(34-29(26)27)21-7-9-22(10-8-21)33-19-31(13-14-31)42(4,39)40/h5-6,11-12,15,18,20-22,33,35H,7-10,13-14,16-17,19H2,1-4H3.
What are the key properties of N-[(1-methylsulfonylcyclopropyl)methyl]-4-[2-[1-(2-methylsulfonylethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexan-1-amine?
N-[(1-methylsulfonylcyclopropyl)methyl]-4-[2-[1-(2-methylsulfonylethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexan-1-amine has a molecular weight of 611.83 g/mol, XLogP of 4.94, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylsulfonylcyclopropyl)methyl]-4-[2-[1-(2-methylsulfonylethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexan-1-amine is sourced from PubChem (CID 138686248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).