N-[[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-6-hydroxy-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-yl]methyl]acetamide

C23H20ClF3N6O2S — CID 155014519

IUPACN-[[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-6-hydroxy-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-yl]methyl]acetamide
SMILESCC(=O)NC[C@@]1(O)CC2=C(c3ccn(C(F)F)n3)[C@H](c3ccc(F)cc3Cl)N=C(c3nccs3)N2C1
InChIInChI=1S/C23H20ClF3N6O2S/c1-12(34)29-10-23(35)9-17-18(16-4-6-33(31-16)22(26)27)19(14-3-2-13(25)8-15(14)24)30-20(32(17)11-23)21-28-5-7-36-21/h2-8,19,22,35H,9-11H2,1H3,(H,29,34)/t19-,23-/m0/s1
InChIKeyUUBPRVJAGSWVOO-CVDCTZTESA-N
MW536.97 g/mol
LogP4.01
Rot. Bonds6

About N-[[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-6-hydroxy-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-yl]methyl]acetamide

N-[[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-6-hydroxy-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-yl]methyl]acetamide (PubChem CID 155014519) has the molecular formula C23H20ClF3N6O2S and a molecular weight of 536.97 g/mol. Its IUPAC name is N-[[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-6-hydroxy-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-6-hydroxy-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-yl]methyl]acetamide
PubChem CID155014519
Molecular FormulaC23H20ClF3N6O2S
Molecular Weight536.97 g/mol
Exact Mass536.10
IUPAC NameN-[[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-6-hydroxy-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-yl]methyl]acetamide
SMILESCC(=O)NC[C@@]1(O)CC2=C(c3ccn(C(F)F)n3)[C@H](c3ccc(F)cc3Cl)N=C(c3nccs3)N2C1
InChIInChI=1S/C23H20ClF3N6O2S/c1-12(34)29-10-23(35)9-17-18(16-4-6-33(31-16)22(26)27)19(14-3-2-13(25)8-15(14)24)30-20(32(17)11-23)21-28-5-7-36-21/h2-8,19,22,35H,9-11H2,1H3,(H,29,34)/t19-,23-/m0/s1
InChIKeyUUBPRVJAGSWVOO-CVDCTZTESA-N
XLogP4.01
TPSA95.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.97
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-6-hydroxy-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-yl]methyl]acetamide?
The IUPAC name of N-[[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-6-hydroxy-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-yl]methyl]acetamide (CID 155014519) is N-[[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-6-hydroxy-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-yl]methyl]acetamide.
What is the SMILES notation for N-[[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-6-hydroxy-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-yl]methyl]acetamide?
The canonical SMILES for N-[[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-6-hydroxy-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-yl]methyl]acetamide is CC(=O)NC[C@@]1(O)CC2=C(c3ccn(C(F)F)n3)[C@H](c3ccc(F)cc3Cl)N=C(c3nccs3)N2C1.
What is the InChIKey of N-[[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-6-hydroxy-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-yl]methyl]acetamide?
The InChIKey is UUBPRVJAGSWVOO-CVDCTZTESA-N. The full InChI is InChI=1S/C23H20ClF3N6O2S/c1-12(34)29-10-23(35)9-17-18(16-4-6-33(31-16)22(26)27)19(14-3-2-13(25)8-15(14)24)30-20(32(17)11-23)21-28-5-7-36-21/h2-8,19,22,35H,9-11H2,1H3,(H,29,34)/t19-,23-/m0/s1.
What are the key properties of N-[[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-6-hydroxy-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-yl]methyl]acetamide?
N-[[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-6-hydroxy-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-yl]methyl]acetamide has a molecular weight of 536.97 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-6-hydroxy-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-yl]methyl]acetamide is sourced from PubChem (CID 155014519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).