1-[(3R,4S)-3-methyl-4-[6-[(5-methyl-1,3-thiazol-2-yl)amino]-1-propan-2-ylpyrrolo[3,2-c]pyridin-4-yl]oxypyrrolidin-1-yl]prop-2-en-1-one

C22H27N5O2S — CID 172571943

IUPAC1-[(3R,4S)-3-methyl-4-[6-[(5-methyl-1,3-thiazol-2-yl)amino]-1-propan-2-ylpyrrolo[3,2-c]pyridin-4-yl]oxypyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@@H](C)[C@H](Oc2nc(Nc3ncc(C)s3)cc3c2ccn3C(C)C)C1
InChIInChI=1S/C22H27N5O2S/c1-6-20(28)26-11-14(4)18(12-26)29-21-16-7-8-27(13(2)3)17(16)9-19(24-21)25-22-23-10-15(5)30-22/h6-10,13-14,18H,1,11-12H2,2-5H3,(H,23,24,25)/t14-,18-/m1/s1
InChIKeyNTTJUIWRUJAPSN-RDTXWAMCSA-N
MW425.56 g/mol
LogP4.54
Rot. Bonds6

About 1-[(3R,4S)-3-methyl-4-[6-[(5-methyl-1,3-thiazol-2-yl)amino]-1-propan-2-ylpyrrolo[3,2-c]pyridin-4-yl]oxypyrrolidin-1-yl]prop-2-en-1-one

1-[(3R,4S)-3-methyl-4-[6-[(5-methyl-1,3-thiazol-2-yl)amino]-1-propan-2-ylpyrrolo[3,2-c]pyridin-4-yl]oxypyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 172571943) has the molecular formula C22H27N5O2S and a molecular weight of 425.56 g/mol. Its IUPAC name is 1-[(3R,4S)-3-methyl-4-[6-[(5-methyl-1,3-thiazol-2-yl)amino]-1-propan-2-ylpyrrolo[3,2-c]pyridin-4-yl]oxypyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R,4S)-3-methyl-4-[6-[(5-methyl-1,3-thiazol-2-yl)amino]-1-propan-2-ylpyrrolo[3,2-c]pyridin-4-yl]oxypyrrolidin-1-yl]prop-2-en-1-one
PubChem CID172571943
Molecular FormulaC22H27N5O2S
Molecular Weight425.56 g/mol
Exact Mass425.19
IUPAC Name1-[(3R,4S)-3-methyl-4-[6-[(5-methyl-1,3-thiazol-2-yl)amino]-1-propan-2-ylpyrrolo[3,2-c]pyridin-4-yl]oxypyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@@H](C)[C@H](Oc2nc(Nc3ncc(C)s3)cc3c2ccn3C(C)C)C1
InChIInChI=1S/C22H27N5O2S/c1-6-20(28)26-11-14(4)18(12-26)29-21-16-7-8-27(13(2)3)17(16)9-19(24-21)25-22-23-10-15(5)30-22/h6-10,13-14,18H,1,11-12H2,2-5H3,(H,23,24,25)/t14-,18-/m1/s1
InChIKeyNTTJUIWRUJAPSN-RDTXWAMCSA-N
XLogP4.54
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.56
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-3-methyl-4-[6-[(5-methyl-1,3-thiazol-2-yl)amino]-1-propan-2-ylpyrrolo[3,2-c]pyridin-4-yl]oxypyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R,4S)-3-methyl-4-[6-[(5-methyl-1,3-thiazol-2-yl)amino]-1-propan-2-ylpyrrolo[3,2-c]pyridin-4-yl]oxypyrrolidin-1-yl]prop-2-en-1-one (CID 172571943) is 1-[(3R,4S)-3-methyl-4-[6-[(5-methyl-1,3-thiazol-2-yl)amino]-1-propan-2-ylpyrrolo[3,2-c]pyridin-4-yl]oxypyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R,4S)-3-methyl-4-[6-[(5-methyl-1,3-thiazol-2-yl)amino]-1-propan-2-ylpyrrolo[3,2-c]pyridin-4-yl]oxypyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R,4S)-3-methyl-4-[6-[(5-methyl-1,3-thiazol-2-yl)amino]-1-propan-2-ylpyrrolo[3,2-c]pyridin-4-yl]oxypyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@@H](C)[C@H](Oc2nc(Nc3ncc(C)s3)cc3c2ccn3C(C)C)C1.
What is the InChIKey of 1-[(3R,4S)-3-methyl-4-[6-[(5-methyl-1,3-thiazol-2-yl)amino]-1-propan-2-ylpyrrolo[3,2-c]pyridin-4-yl]oxypyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is NTTJUIWRUJAPSN-RDTXWAMCSA-N. The full InChI is InChI=1S/C22H27N5O2S/c1-6-20(28)26-11-14(4)18(12-26)29-21-16-7-8-27(13(2)3)17(16)9-19(24-21)25-22-23-10-15(5)30-22/h6-10,13-14,18H,1,11-12H2,2-5H3,(H,23,24,25)/t14-,18-/m1/s1.
What are the key properties of 1-[(3R,4S)-3-methyl-4-[6-[(5-methyl-1,3-thiazol-2-yl)amino]-1-propan-2-ylpyrrolo[3,2-c]pyridin-4-yl]oxypyrrolidin-1-yl]prop-2-en-1-one?
1-[(3R,4S)-3-methyl-4-[6-[(5-methyl-1,3-thiazol-2-yl)amino]-1-propan-2-ylpyrrolo[3,2-c]pyridin-4-yl]oxypyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 425.56 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-3-methyl-4-[6-[(5-methyl-1,3-thiazol-2-yl)amino]-1-propan-2-ylpyrrolo[3,2-c]pyridin-4-yl]oxypyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 172571943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).