N-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-2-pyridin-2-ylethanesulfonamide

C27H23ClF3N7O2S2 — CID 155380831

IUPACN-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-2-pyridin-2-ylethanesulfonamide
SMILESO=S(=O)(CCc1ccccn1)N[C@H]1CC2=C(c3ccn(C(F)F)n3)[C@H](c3ccc(F)cc3Cl)N=C(c3nccs3)N2C1
InChIInChI=1S/C27H23ClF3N7O2S2/c28-20-13-16(29)4-5-19(20)24-23(21-6-10-38(35-21)27(30)31)22-14-18(15-37(22)25(34-24)26-33-9-11-41-26)36-42(39,40)12-7-17-3-1-2-8-32-17/h1-6,8-11,13,18,24,27,36H,7,12,14-15H2/t18-,24-/m0/s1
InChIKeyOPWMHZTVXWTTQT-UUOWRZLLSA-N
MW634.11 g/mol
LogP5.07
Rot. Bonds9

About N-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-2-pyridin-2-ylethanesulfonamide

N-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-2-pyridin-2-ylethanesulfonamide (PubChem CID 155380831) has the molecular formula C27H23ClF3N7O2S2 and a molecular weight of 634.11 g/mol. Its IUPAC name is N-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-2-pyridin-2-ylethanesulfonamide.

Molecular Properties

Compound NameN-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-2-pyridin-2-ylethanesulfonamide
PubChem CID155380831
Molecular FormulaC27H23ClF3N7O2S2
Molecular Weight634.11 g/mol
Exact Mass633.10
IUPAC NameN-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-2-pyridin-2-ylethanesulfonamide
SMILESO=S(=O)(CCc1ccccn1)N[C@H]1CC2=C(c3ccn(C(F)F)n3)[C@H](c3ccc(F)cc3Cl)N=C(c3nccs3)N2C1
InChIInChI=1S/C27H23ClF3N7O2S2/c28-20-13-16(29)4-5-19(20)24-23(21-6-10-38(35-21)27(30)31)22-14-18(15-37(22)25(34-24)26-33-9-11-41-26)36-42(39,40)12-7-17-3-1-2-8-32-17/h1-6,8-11,13,18,24,27,36H,7,12,14-15H2/t18-,24-/m0/s1
InChIKeyOPWMHZTVXWTTQT-UUOWRZLLSA-N
XLogP5.07
TPSA105.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.11
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-2-pyridin-2-ylethanesulfonamide?
The IUPAC name of N-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-2-pyridin-2-ylethanesulfonamide (CID 155380831) is N-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-2-pyridin-2-ylethanesulfonamide.
What is the SMILES notation for N-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-2-pyridin-2-ylethanesulfonamide?
The canonical SMILES for N-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-2-pyridin-2-ylethanesulfonamide is O=S(=O)(CCc1ccccn1)N[C@H]1CC2=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]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-2-pyridin-2-ylethanesulfonamide?
The InChIKey is OPWMHZTVXWTTQT-UUOWRZLLSA-N. The full InChI is InChI=1S/C27H23ClF3N7O2S2/c28-20-13-16(29)4-5-19(20)24-23(21-6-10-38(35-21)27(30)31)22-14-18(15-37(22)25(34-24)26-33-9-11-41-26)36-42(39,40)12-7-17-3-1-2-8-32-17/h1-6,8-11,13,18,24,27,36H,7,12,14-15H2/t18-,24-/m0/s1.
What are the key properties of N-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-2-pyridin-2-ylethanesulfonamide?
N-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-2-pyridin-2-ylethanesulfonamide has a molecular weight of 634.11 g/mol, XLogP of 5.07, 9 rotatable bonds, 1 hydrogen bond donors, and 9 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]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-2-pyridin-2-ylethanesulfonamide is sourced from PubChem (CID 155380831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).