(1R,5S)-N-[(6S)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxamide

C23H27F2N7O2S — CID 155382939

IUPAC(1R,5S)-N-[(6S)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxamide
SMILESO=C(N[C@H]1CC2=C(c3ccn(C(F)F)n3)CN=C(c3nccs3)N2C1)N1[C@@H]2CCC[C@H]1CC(O)C2
InChIInChI=1S/C23H27F2N7O2S/c24-22(25)31-6-4-18(29-31)17-11-27-20(21-26-5-7-35-21)30-12-13(8-19(17)30)28-23(34)32-14-2-1-3-15(32)10-16(33)9-14/h4-7,13-16,22,33H,1-3,8-12H2,(H,28,34)/t13-,14-,15+,16?/m0/s1
InChIKeySBGXEUXGZKXTHR-LSVZVQIISA-N
MW503.58 g/mol
LogP3.07
Rot. Bonds4

About (1R,5S)-N-[(6S)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxamide

(1R,5S)-N-[(6S)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxamide (PubChem CID 155382939) has the molecular formula C23H27F2N7O2S and a molecular weight of 503.58 g/mol. Its IUPAC name is (1R,5S)-N-[(6S)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxamide.

Molecular Properties

Compound Name(1R,5S)-N-[(6S)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxamide
PubChem CID155382939
Molecular FormulaC23H27F2N7O2S
Molecular Weight503.58 g/mol
Exact Mass503.19
IUPAC Name(1R,5S)-N-[(6S)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxamide
SMILESO=C(N[C@H]1CC2=C(c3ccn(C(F)F)n3)CN=C(c3nccs3)N2C1)N1[C@@H]2CCC[C@H]1CC(O)C2
InChIInChI=1S/C23H27F2N7O2S/c24-22(25)31-6-4-18(29-31)17-11-27-20(21-26-5-7-35-21)30-12-13(8-19(17)30)28-23(34)32-14-2-1-3-15(32)10-16(33)9-14/h4-7,13-16,22,33H,1-3,8-12H2,(H,28,34)/t13-,14-,15+,16?/m0/s1
InChIKeySBGXEUXGZKXTHR-LSVZVQIISA-N
XLogP3.07
TPSA98.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.58
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1R,5S)-N-[(6S)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-N-[(6S)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxamide?
The IUPAC name of (1R,5S)-N-[(6S)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxamide (CID 155382939) is (1R,5S)-N-[(6S)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxamide.
What is the SMILES notation for (1R,5S)-N-[(6S)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxamide?
The canonical SMILES for (1R,5S)-N-[(6S)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxamide is O=C(N[C@H]1CC2=C(c3ccn(C(F)F)n3)CN=C(c3nccs3)N2C1)N1[C@@H]2CCC[C@H]1CC(O)C2.
What is the InChIKey of (1R,5S)-N-[(6S)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxamide?
The InChIKey is SBGXEUXGZKXTHR-LSVZVQIISA-N. The full InChI is InChI=1S/C23H27F2N7O2S/c24-22(25)31-6-4-18(29-31)17-11-27-20(21-26-5-7-35-21)30-12-13(8-19(17)30)28-23(34)32-14-2-1-3-15(32)10-16(33)9-14/h4-7,13-16,22,33H,1-3,8-12H2,(H,28,34)/t13-,14-,15+,16?/m0/s1.
What are the key properties of (1R,5S)-N-[(6S)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxamide?
(1R,5S)-N-[(6S)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxamide has a molecular weight of 503.58 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-N-[(6S)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxamide is sourced from PubChem (CID 155382939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).