ethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-pyrimidin-2-yl-1,3-thiazole-5-carboxylate

C21H21Cl2FN6O3S — CID 25223914

IUPACethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-pyrimidin-2-yl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](F)C2)nc1-c1ncccn1
InChIInChI=1S/C21H21Cl2FN6O3S/c1-3-33-20(32)17-16(18-25-6-4-7-26-18)29-21(34-17)30-8-5-12(11(24)9-30)28-19(31)15-14(23)13(22)10(2)27-15/h4,6-7,11-12,27H,3,5,8-9H2,1-2H3,(H,28,31)/t11-,12+/m0/s1
InChIKeyYOFRTSGOZSIQJA-NWDGAFQWSA-N
MW527.41 g/mol
LogP4.07
Rot. Bonds6

About ethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-pyrimidin-2-yl-1,3-thiazole-5-carboxylate

ethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-pyrimidin-2-yl-1,3-thiazole-5-carboxylate (PubChem CID 25223914) has the molecular formula C21H21Cl2FN6O3S and a molecular weight of 527.41 g/mol. Its IUPAC name is ethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-pyrimidin-2-yl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-pyrimidin-2-yl-1,3-thiazole-5-carboxylate
PubChem CID25223914
Molecular FormulaC21H21Cl2FN6O3S
Molecular Weight527.41 g/mol
Exact Mass526.08
IUPAC Nameethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-pyrimidin-2-yl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](F)C2)nc1-c1ncccn1
InChIInChI=1S/C21H21Cl2FN6O3S/c1-3-33-20(32)17-16(18-25-6-4-7-26-18)29-21(34-17)30-8-5-12(11(24)9-30)28-19(31)15-14(23)13(22)10(2)27-15/h4,6-7,11-12,27H,3,5,8-9H2,1-2H3,(H,28,31)/t11-,12+/m0/s1
InChIKeyYOFRTSGOZSIQJA-NWDGAFQWSA-N
XLogP4.07
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.41
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-pyrimidin-2-yl-1,3-thiazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-pyrimidin-2-yl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-pyrimidin-2-yl-1,3-thiazole-5-carboxylate (CID 25223914) is ethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-pyrimidin-2-yl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-pyrimidin-2-yl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-pyrimidin-2-yl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](F)C2)nc1-c1ncccn1.
What is the InChIKey of ethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-pyrimidin-2-yl-1,3-thiazole-5-carboxylate?
The InChIKey is YOFRTSGOZSIQJA-NWDGAFQWSA-N. The full InChI is InChI=1S/C21H21Cl2FN6O3S/c1-3-33-20(32)17-16(18-25-6-4-7-26-18)29-21(34-17)30-8-5-12(11(24)9-30)28-19(31)15-14(23)13(22)10(2)27-15/h4,6-7,11-12,27H,3,5,8-9H2,1-2H3,(H,28,31)/t11-,12+/m0/s1.
What are the key properties of ethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-pyrimidin-2-yl-1,3-thiazole-5-carboxylate?
ethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-pyrimidin-2-yl-1,3-thiazole-5-carboxylate has a molecular weight of 527.41 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-pyrimidin-2-yl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 25223914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).