[(2S)-1-fluoropropan-2-yl] 4-[2-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate

C19H22FN5O2S — CID 155221709

IUPAC[(2S)-1-fluoropropan-2-yl] 4-[2-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate
SMILESCc1nc(-c2cc3c(N4CCN(C(=O)O[C@@H](C)CF)CC4)ccnc3[nH]2)cs1
InChIInChI=1S/C19H22FN5O2S/c1-12(10-20)27-19(26)25-7-5-24(6-8-25)17-3-4-21-18-14(17)9-15(23-18)16-11-28-13(2)22-16/h3-4,9,11-12H,5-8,10H2,1-2H3,(H,21,23)/t12-/m0/s1
InChIKeyJWMRNADFFBGNMI-LBPRGKRZSA-N
MW403.48 g/mol
LogP3.61
Rot. Bonds4

About [(2S)-1-fluoropropan-2-yl] 4-[2-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate

[(2S)-1-fluoropropan-2-yl] 4-[2-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate (PubChem CID 155221709) has the molecular formula C19H22FN5O2S and a molecular weight of 403.48 g/mol. Its IUPAC name is [(2S)-1-fluoropropan-2-yl] 4-[2-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Name[(2S)-1-fluoropropan-2-yl] 4-[2-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate
PubChem CID155221709
Molecular FormulaC19H22FN5O2S
Molecular Weight403.48 g/mol
Exact Mass403.15
IUPAC Name[(2S)-1-fluoropropan-2-yl] 4-[2-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate
SMILESCc1nc(-c2cc3c(N4CCN(C(=O)O[C@@H](C)CF)CC4)ccnc3[nH]2)cs1
InChIInChI=1S/C19H22FN5O2S/c1-12(10-20)27-19(26)25-7-5-24(6-8-25)17-3-4-21-18-14(17)9-15(23-18)16-11-28-13(2)22-16/h3-4,9,11-12H,5-8,10H2,1-2H3,(H,21,23)/t12-/m0/s1
InChIKeyJWMRNADFFBGNMI-LBPRGKRZSA-N
XLogP3.61
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-fluoropropan-2-yl] 4-[2-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-fluoropropan-2-yl] 4-[2-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate?
The IUPAC name of [(2S)-1-fluoropropan-2-yl] 4-[2-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate (CID 155221709) is [(2S)-1-fluoropropan-2-yl] 4-[2-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for [(2S)-1-fluoropropan-2-yl] 4-[2-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for [(2S)-1-fluoropropan-2-yl] 4-[2-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate is Cc1nc(-c2cc3c(N4CCN(C(=O)O[C@@H](C)CF)CC4)ccnc3[nH]2)cs1.
What is the InChIKey of [(2S)-1-fluoropropan-2-yl] 4-[2-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate?
The InChIKey is JWMRNADFFBGNMI-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H22FN5O2S/c1-12(10-20)27-19(26)25-7-5-24(6-8-25)17-3-4-21-18-14(17)9-15(23-18)16-11-28-13(2)22-16/h3-4,9,11-12H,5-8,10H2,1-2H3,(H,21,23)/t12-/m0/s1.
What are the key properties of [(2S)-1-fluoropropan-2-yl] 4-[2-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate?
[(2S)-1-fluoropropan-2-yl] 4-[2-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate has a molecular weight of 403.48 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-fluoropropan-2-yl] 4-[2-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 155221709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).