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

C22H19ClF3N7S — CID 161340863

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

(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-4-yl]-6-[(methylideneamino)methyl]-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-amine (PubChem CID 161340863) has the molecular formula C22H19ClF3N7S and a molecular weight of 505.96 g/mol. Its IUPAC name is (3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-4-yl]-6-[(methylideneamino)methyl]-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-amine.

Molecular Properties

• Compound Name: (3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-4-yl]-6-[(methylideneamino)methyl]-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-amine
• PubChem CID: 161340863
• Molecular Formula: C22H19ClF3N7S
• Molecular Weight: 505.96 g/mol
• Exact Mass: 505.11
• IUPAC Name: (3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-4-yl]-6-[(methylideneamino)methyl]-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-amine
• SMILES: C=NC[C@@]1(N)CC2=C(c3cnn(C(F)F)c3)[C@H](c3ccc(F)cc3Cl)N=C(c3nccs3)N2C1
• InChI: InChI=1S/C22H19ClF3N7S/c1-28-10-22(27)7-16-17(12-8-30-33(9-12)21(25)26)18(14-3-2-13(24)6-15(14)23)31-19(32(16)11-22)20-29-4-5-34-20/h2-6,8-9,18,21H,1,7,10-11,27H2/t18-,22-/m0/s1
• InChIKey: VMQIWXUNJMLJEL-AVRDEDQJSA-N
• XLogP: 4.54
• TPSA: 84.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.96
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-4-yl]-6-[(methylideneamino)methyl]-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-amine?

The IUPAC name of (3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-4-yl]-6-[(methylideneamino)methyl]-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-amine (CID 161340863) is (3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-4-yl]-6-[(methylideneamino)methyl]-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-amine.

What is the SMILES notation for (3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-4-yl]-6-[(methylideneamino)methyl]-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-amine?

The canonical SMILES for (3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-4-yl]-6-[(methylideneamino)methyl]-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-amine is C=NC[C@@]1(N)CC2=C(c3cnn(C(F)F)c3)[C@H](c3ccc(F)cc3Cl)N=C(c3nccs3)N2C1.

What is the InChIKey of (3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-4-yl]-6-[(methylideneamino)methyl]-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-amine?

The InChIKey is VMQIWXUNJMLJEL-AVRDEDQJSA-N. The full InChI is InChI=1S/C22H19ClF3N7S/c1-28-10-22(27)7-16-17(12-8-30-33(9-12)21(25)26)18(14-3-2-13(24)6-15(14)23)31-19(32(16)11-22)20-29-4-5-34-20/h2-6,8-9,18,21H,1,7,10-11,27H2/t18-,22-/m0/s1.

What are the key properties of (3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-4-yl]-6-[(methylideneamino)methyl]-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-amine?

(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-4-yl]-6-[(methylideneamino)methyl]-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-amine has a molecular weight of 505.96 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-4-yl]-6-[(methylideneamino)methyl]-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-amine is sourced from PubChem (CID 161340863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).