5-[[2-[[5-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]thiophene-2-carbonyl]amino]-4-pyridinyl]oxy]-6-methoxy-N-methylindole-1-carboxamide

C27H29N5O5S — CID 90348979

IUPAC5-[[2-[[5-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]thiophene-2-carbonyl]amino]-4-pyridinyl]oxy]-6-methoxy-N-methylindole-1-carboxamide
SMILESCNC(=O)n1ccc2cc(Oc3ccnc(NC(=O)c4ccc(CN5CCC[C@H]5CO)s4)c3)c(OC)cc21
InChIInChI=1S/C27H29N5O5S/c1-28-27(35)32-11-8-17-12-23(22(36-2)14-21(17)32)37-19-7-9-29-25(13-19)30-26(34)24-6-5-20(38-24)15-31-10-3-4-18(31)16-33/h5-9,11-14,18,33H,3-4,10,15-16H2,1-2H3,(H,28,35)(H,29,30,34)/t18-/m0/s1
InChIKeyAGGXMCCELIDCCH-SFHVURJKSA-N
MW535.63 g/mol
LogP4.30
Rot. Bonds8

About 5-[[2-[[5-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]thiophene-2-carbonyl]amino]-4-pyridinyl]oxy]-6-methoxy-N-methylindole-1-carboxamide

5-[[2-[[5-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]thiophene-2-carbonyl]amino]-4-pyridinyl]oxy]-6-methoxy-N-methylindole-1-carboxamide (PubChem CID 90348979) has the molecular formula C27H29N5O5S and a molecular weight of 535.63 g/mol. Its IUPAC name is 5-[[2-[[5-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]thiophene-2-carbonyl]amino]-4-pyridinyl]oxy]-6-methoxy-N-methylindole-1-carboxamide.

Molecular Properties

Compound Name5-[[2-[[5-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]thiophene-2-carbonyl]amino]-4-pyridinyl]oxy]-6-methoxy-N-methylindole-1-carboxamide
PubChem CID90348979
Molecular FormulaC27H29N5O5S
Molecular Weight535.63 g/mol
Exact Mass535.19
IUPAC Name5-[[2-[[5-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]thiophene-2-carbonyl]amino]-4-pyridinyl]oxy]-6-methoxy-N-methylindole-1-carboxamide
SMILESCNC(=O)n1ccc2cc(Oc3ccnc(NC(=O)c4ccc(CN5CCC[C@H]5CO)s4)c3)c(OC)cc21
InChIInChI=1S/C27H29N5O5S/c1-28-27(35)32-11-8-17-12-23(22(36-2)14-21(17)32)37-19-7-9-29-25(13-19)30-26(34)24-6-5-20(38-24)15-31-10-3-4-18(31)16-33/h5-9,11-14,18,33H,3-4,10,15-16H2,1-2H3,(H,28,35)(H,29,30,34)/t18-/m0/s1
InChIKeyAGGXMCCELIDCCH-SFHVURJKSA-N
XLogP4.30
TPSA117.95 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.63
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 5-[[2-[[5-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]thiophene-2-carbonyl]amino]-4-pyridinyl]oxy]-6-methoxy-N-methylindole-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-[[5-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]thiophene-2-carbonyl]amino]-4-pyridinyl]oxy]-6-methoxy-N-methylindole-1-carboxamide?
The IUPAC name of 5-[[2-[[5-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]thiophene-2-carbonyl]amino]-4-pyridinyl]oxy]-6-methoxy-N-methylindole-1-carboxamide (CID 90348979) is 5-[[2-[[5-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]thiophene-2-carbonyl]amino]-4-pyridinyl]oxy]-6-methoxy-N-methylindole-1-carboxamide.
What is the SMILES notation for 5-[[2-[[5-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]thiophene-2-carbonyl]amino]-4-pyridinyl]oxy]-6-methoxy-N-methylindole-1-carboxamide?
The canonical SMILES for 5-[[2-[[5-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]thiophene-2-carbonyl]amino]-4-pyridinyl]oxy]-6-methoxy-N-methylindole-1-carboxamide is CNC(=O)n1ccc2cc(Oc3ccnc(NC(=O)c4ccc(CN5CCC[C@H]5CO)s4)c3)c(OC)cc21.
What is the InChIKey of 5-[[2-[[5-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]thiophene-2-carbonyl]amino]-4-pyridinyl]oxy]-6-methoxy-N-methylindole-1-carboxamide?
The InChIKey is AGGXMCCELIDCCH-SFHVURJKSA-N. The full InChI is InChI=1S/C27H29N5O5S/c1-28-27(35)32-11-8-17-12-23(22(36-2)14-21(17)32)37-19-7-9-29-25(13-19)30-26(34)24-6-5-20(38-24)15-31-10-3-4-18(31)16-33/h5-9,11-14,18,33H,3-4,10,15-16H2,1-2H3,(H,28,35)(H,29,30,34)/t18-/m0/s1.
What are the key properties of 5-[[2-[[5-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]thiophene-2-carbonyl]amino]-4-pyridinyl]oxy]-6-methoxy-N-methylindole-1-carboxamide?
5-[[2-[[5-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]thiophene-2-carbonyl]amino]-4-pyridinyl]oxy]-6-methoxy-N-methylindole-1-carboxamide has a molecular weight of 535.63 g/mol, XLogP of 4.30, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[[5-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]thiophene-2-carbonyl]amino]-4-pyridinyl]oxy]-6-methoxy-N-methylindole-1-carboxamide is sourced from PubChem (CID 90348979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).