3-(4,4-difluoro-2-methylpyrrolidin-1-yl)-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide

C27H31F2N5O3S — CID 170077148

About 3-(4,4-difluoro-2-methylpyrrolidin-1-yl)-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide

3-(4,4-difluoro-2-methylpyrrolidin-1-yl)-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide (PubChem CID 170077148) has the molecular formula C27H31F2N5O3S and a molecular weight of 543.64 g/mol. Its IUPAC name is 3-(4,4-difluoro-2-methylpyrrolidin-1-yl)-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide.

Molecular Properties

• Compound Name: 3-(4,4-difluoro-2-methylpyrrolidin-1-yl)-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide
• PubChem CID: 170077148
• Molecular Formula: C27H31F2N5O3S
• Molecular Weight: 543.64 g/mol
• Exact Mass: 543.21
• IUPAC Name: 3-(4,4-difluoro-2-methylpyrrolidin-1-yl)-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide
• SMILES: CC1CC(F)(F)CN1C1CC(C(=O)Nc2nc3ccc(-c4cnc(CO[C@H]5CCC[C@@H]5O)nc4)cc3s2)C1
• InChI: InChI=1S/C27H31F2N5O3S/c1-15-10-27(28,29)14-34(15)19-7-17(8-19)25(36)33-26-32-20-6-5-16(9-23(20)38-26)18-11-30-24(31-12-18)13-37-22-4-2-3-21(22)35/h5-6,9,11-12,15,17,19,21-22,35H,2-4,7-8,10,13-14H2,1H3,(H,32,33,36)/t15?,17?,19?,21-,22-/m0/s1
• InChIKey: OIGHBTJXOGWIFX-COYMSIJWSA-N
• XLogP: 4.63
• TPSA: 100.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.64
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-(4,4-difluoro-2-methylpyrrolidin-1-yl)-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide?

The IUPAC name of 3-(4,4-difluoro-2-methylpyrrolidin-1-yl)-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide (CID 170077148) is 3-(4,4-difluoro-2-methylpyrrolidin-1-yl)-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide.

What is the SMILES notation for 3-(4,4-difluoro-2-methylpyrrolidin-1-yl)-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide?

The canonical SMILES for 3-(4,4-difluoro-2-methylpyrrolidin-1-yl)-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide is CC1CC(F)(F)CN1C1CC(C(=O)Nc2nc3ccc(-c4cnc(CO[C@H]5CCC[C@@H]5O)nc4)cc3s2)C1.

What is the InChIKey of 3-(4,4-difluoro-2-methylpyrrolidin-1-yl)-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide?

The InChIKey is OIGHBTJXOGWIFX-COYMSIJWSA-N. The full InChI is InChI=1S/C27H31F2N5O3S/c1-15-10-27(28,29)14-34(15)19-7-17(8-19)25(36)33-26-32-20-6-5-16(9-23(20)38-26)18-11-30-24(31-12-18)13-37-22-4-2-3-21(22)35/h5-6,9,11-12,15,17,19,21-22,35H,2-4,7-8,10,13-14H2,1H3,(H,32,33,36)/t15?,17?,19?,21-,22-/m0/s1.

What are the key properties of 3-(4,4-difluoro-2-methylpyrrolidin-1-yl)-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide?

3-(4,4-difluoro-2-methylpyrrolidin-1-yl)-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide has a molecular weight of 543.64 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4,4-difluoro-2-methylpyrrolidin-1-yl)-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide is sourced from PubChem (CID 170077148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).