3-(3,5-difluorophenyl)-2-[[2,3-dihydropyrrolo[2,3-b]pyridin-1-yl(methyl)amino]sulfanyloxycarbamoylamino]-N-(6-methoxy-3-pyridinyl)-N-methylpropanamide;sulfane

C25H29F2N7O4S2 — CID 146594397

IUPAC3-(3,5-difluorophenyl)-2-[[2,3-dihydropyrrolo[2,3-b]pyridin-1-yl(methyl)amino]sulfanyloxycarbamoylamino]-N-(6-methoxy-3-pyridinyl)-N-methylpropanamide;sulfane
SMILESCOc1ccc(N(C)C(=O)C(Cc2cc(F)cc(F)c2)NC(=O)NOSN(C)N2CCc3cccnc32)cn1.S
InChIInChI=1S/C25H27F2N7O4S.H2S/c1-32(20-6-7-22(37-3)29-15-20)24(35)21(13-16-11-18(26)14-19(27)12-16)30-25(36)31-38-39-33(2)34-10-8-17-5-4-9-28-23(17)34;/h4-7,9,11-12,14-15,21H,8,10,13H2,1-3H3,(H2,30,31,36);1H2
InChIKeyRKDYRUKSENEYJC-UHFFFAOYSA-N
MW593.68 g/mol
LogP3.15
Rot. Bonds10

About 3-(3,5-difluorophenyl)-2-[[2,3-dihydropyrrolo[2,3-b]pyridin-1-yl(methyl)amino]sulfanyloxycarbamoylamino]-N-(6-methoxy-3-pyridinyl)-N-methylpropanamide;sulfane

3-(3,5-difluorophenyl)-2-[[2,3-dihydropyrrolo[2,3-b]pyridin-1-yl(methyl)amino]sulfanyloxycarbamoylamino]-N-(6-methoxy-3-pyridinyl)-N-methylpropanamide;sulfane (PubChem CID 146594397) has the molecular formula C25H29F2N7O4S2 and a molecular weight of 593.68 g/mol. Its IUPAC name is 3-(3,5-difluorophenyl)-2-[[2,3-dihydropyrrolo[2,3-b]pyridin-1-yl(methyl)amino]sulfanyloxycarbamoylamino]-N-(6-methoxy-3-pyridinyl)-N-methylpropanamide;sulfane.

Molecular Properties

Compound Name3-(3,5-difluorophenyl)-2-[[2,3-dihydropyrrolo[2,3-b]pyridin-1-yl(methyl)amino]sulfanyloxycarbamoylamino]-N-(6-methoxy-3-pyridinyl)-N-methylpropanamide;sulfane
PubChem CID146594397
Molecular FormulaC25H29F2N7O4S2
Molecular Weight593.68 g/mol
Exact Mass593.17
IUPAC Name3-(3,5-difluorophenyl)-2-[[2,3-dihydropyrrolo[2,3-b]pyridin-1-yl(methyl)amino]sulfanyloxycarbamoylamino]-N-(6-methoxy-3-pyridinyl)-N-methylpropanamide;sulfane
SMILESCOc1ccc(N(C)C(=O)C(Cc2cc(F)cc(F)c2)NC(=O)NOSN(C)N2CCc3cccnc32)cn1.S
InChIInChI=1S/C25H27F2N7O4S.H2S/c1-32(20-6-7-22(37-3)29-15-20)24(35)21(13-16-11-18(26)14-19(27)12-16)30-25(36)31-38-39-33(2)34-10-8-17-5-4-9-28-23(17)34;/h4-7,9,11-12,14-15,21H,8,10,13H2,1-3H3,(H2,30,31,36);1H2
InChIKeyRKDYRUKSENEYJC-UHFFFAOYSA-N
XLogP3.15
TPSA112.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.68
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(3,5-difluorophenyl)methyl]-N'-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonyl)-N-methyl-N-(6-propan-2-yloxy-3-pyridinyl)pentanediamide
CID 146594936
(2S)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methyl-N-(2-methyl-1-benzothiophen-5-yl)propanamide
CID 134371532
(2S)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide
CID 122648250
(2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[(6-methoxy-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)sulfonylcarbamoylamino]-N-methylpropanamide
CID 122648435
(2S)-2-[(4-chloro-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)sulfonylcarbamoylamino]-3-(3,5-difluorophenyl)-N-(4-methoxyphenyl)-N-methylpropanamide;sulfane
CID 159913639
N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)sulfanylcarbamoylamino]propanamide
CID 146594967
3-(3,5-difluorophenyl)-N-(3-fluoro-4-methoxyphenyl)-N-methyl-2-(piperidin-1-ylsulfanylcarbamoylamino)propanamide
CID 146594453
1-N-[(2S)-3-(3,5-difluorophenyl)-1-[methyl-(6-methyl-3-pyridinyl)amino]-1-oxopropan-2-yl]-3-N-[3-(3,5-difluorophenyl)-1-[methyl-(6-methyl-3-pyridinyl)amino]-1-oxopropan-2-yl]-4-fluorobenzene-1,3-dicarboxamide
CID 134344846
(2S)-3-(3,5-difluorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(hydroxysulfanylcarbamoylamino)-N-methylpropanamide;2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;molecular hydrogen;hydrate
CID 145175489
(2S)-2-[[2-(3-ethyl-4-iodoindazol-1-yl)acetyl]amino]-N-(6-methoxy-3-pyridinyl)-N-methyl-3-phenylpropanamide
CID 163868814
(2S)-N-(6-cyclopropyl-3-pyridinyl)-2-[[(2S)-1-[(6-cyclopropyl-3-pyridinyl)-methylamino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamoylsulfamoylmethyl]-3-(3,5-difluorophenyl)-N-methylpropanamide;sulfane
CID 159568850
(2S)-2-amino-3-(3,5-difluorophenyl)-N-methyl-N-(6-propan-2-yloxy-3-pyridinyl)propanamide
CID 134371536

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluorophenyl)-2-[[2,3-dihydropyrrolo[2,3-b]pyridin-1-yl(methyl)amino]sulfanyloxycarbamoylamino]-N-(6-methoxy-3-pyridinyl)-N-methylpropanamide;sulfane?
The IUPAC name of 3-(3,5-difluorophenyl)-2-[[2,3-dihydropyrrolo[2,3-b]pyridin-1-yl(methyl)amino]sulfanyloxycarbamoylamino]-N-(6-methoxy-3-pyridinyl)-N-methylpropanamide;sulfane (CID 146594397) is 3-(3,5-difluorophenyl)-2-[[2,3-dihydropyrrolo[2,3-b]pyridin-1-yl(methyl)amino]sulfanyloxycarbamoylamino]-N-(6-methoxy-3-pyridinyl)-N-methylpropanamide;sulfane.
What is the SMILES notation for 3-(3,5-difluorophenyl)-2-[[2,3-dihydropyrrolo[2,3-b]pyridin-1-yl(methyl)amino]sulfanyloxycarbamoylamino]-N-(6-methoxy-3-pyridinyl)-N-methylpropanamide;sulfane?
The canonical SMILES for 3-(3,5-difluorophenyl)-2-[[2,3-dihydropyrrolo[2,3-b]pyridin-1-yl(methyl)amino]sulfanyloxycarbamoylamino]-N-(6-methoxy-3-pyridinyl)-N-methylpropanamide;sulfane is COc1ccc(N(C)C(=O)C(Cc2cc(F)cc(F)c2)NC(=O)NOSN(C)N2CCc3cccnc32)cn1.S.
What is the InChIKey of 3-(3,5-difluorophenyl)-2-[[2,3-dihydropyrrolo[2,3-b]pyridin-1-yl(methyl)amino]sulfanyloxycarbamoylamino]-N-(6-methoxy-3-pyridinyl)-N-methylpropanamide;sulfane?
The InChIKey is RKDYRUKSENEYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N7O4S.H2S/c1-32(20-6-7-22(37-3)29-15-20)24(35)21(13-16-11-18(26)14-19(27)12-16)30-25(36)31-38-39-33(2)34-10-8-17-5-4-9-28-23(17)34;/h4-7,9,11-12,14-15,21H,8,10,13H2,1-3H3,(H2,30,31,36);1H2.
What are the key properties of 3-(3,5-difluorophenyl)-2-[[2,3-dihydropyrrolo[2,3-b]pyridin-1-yl(methyl)amino]sulfanyloxycarbamoylamino]-N-(6-methoxy-3-pyridinyl)-N-methylpropanamide;sulfane?
3-(3,5-difluorophenyl)-2-[[2,3-dihydropyrrolo[2,3-b]pyridin-1-yl(methyl)amino]sulfanyloxycarbamoylamino]-N-(6-methoxy-3-pyridinyl)-N-methylpropanamide;sulfane has a molecular weight of 593.68 g/mol, XLogP of 3.15, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluorophenyl)-2-[[2,3-dihydropyrrolo[2,3-b]pyridin-1-yl(methyl)amino]sulfanyloxycarbamoylamino]-N-(6-methoxy-3-pyridinyl)-N-methylpropanamide;sulfane is sourced from PubChem (CID 146594397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).