[(1S,3R)-3-[2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]cyclopentyl] N-[(2R)-4,4-difluorobutan-2-yl]carbamate

C20H31F2N5O4S — CID 171087254

IUPAC[(1S,3R)-3-[2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]cyclopentyl] N-[(2R)-4,4-difluorobutan-2-yl]carbamate
SMILESC[C@H](CC(F)F)NC(=O)O[C@H]1CC[C@@H](c2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2)C1
InChIInChI=1S/C20H31F2N5O4S/c1-13(9-18(21)22)25-20(28)31-17-4-3-14(10-17)15-11-23-19(24-12-15)26-16-5-7-27(8-6-16)32(2,29)30/h11-14,16-18H,3-10H2,1-2H3,(H,25,28)(H,23,24,26)/t13-,14-,17+/m1/s1
InChIKeyLVWSVSIWHIDGNN-CPUCHLNUSA-N
MW475.56 g/mol
LogP2.72
Rot. Bonds8

About [(1S,3R)-3-[2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]cyclopentyl] N-[(2R)-4,4-difluorobutan-2-yl]carbamate

[(1S,3R)-3-[2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]cyclopentyl] N-[(2R)-4,4-difluorobutan-2-yl]carbamate (PubChem CID 171087254) has the molecular formula C20H31F2N5O4S and a molecular weight of 475.56 g/mol. Its IUPAC name is [(1S,3R)-3-[2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]cyclopentyl] N-[(2R)-4,4-difluorobutan-2-yl]carbamate.

Molecular Properties

Compound Name[(1S,3R)-3-[2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]cyclopentyl] N-[(2R)-4,4-difluorobutan-2-yl]carbamate
PubChem CID171087254
Molecular FormulaC20H31F2N5O4S
Molecular Weight475.56 g/mol
Exact Mass475.21
IUPAC Name[(1S,3R)-3-[2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]cyclopentyl] N-[(2R)-4,4-difluorobutan-2-yl]carbamate
SMILESC[C@H](CC(F)F)NC(=O)O[C@H]1CC[C@@H](c2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2)C1
InChIInChI=1S/C20H31F2N5O4S/c1-13(9-18(21)22)25-20(28)31-17-4-3-14(10-17)15-11-23-19(24-12-15)26-16-5-7-27(8-6-16)32(2,29)30/h11-14,16-18H,3-10H2,1-2H3,(H,25,28)(H,23,24,26)/t13-,14-,17+/m1/s1
InChIKeyLVWSVSIWHIDGNN-CPUCHLNUSA-N
XLogP2.72
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.56
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-[2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]cyclopentyl] N-[(2R)-4,4-difluorobutan-2-yl]carbamate?
The IUPAC name of [(1S,3R)-3-[2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]cyclopentyl] N-[(2R)-4,4-difluorobutan-2-yl]carbamate (CID 171087254) is [(1S,3R)-3-[2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]cyclopentyl] N-[(2R)-4,4-difluorobutan-2-yl]carbamate.
What is the SMILES notation for [(1S,3R)-3-[2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]cyclopentyl] N-[(2R)-4,4-difluorobutan-2-yl]carbamate?
The canonical SMILES for [(1S,3R)-3-[2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]cyclopentyl] N-[(2R)-4,4-difluorobutan-2-yl]carbamate is C[C@H](CC(F)F)NC(=O)O[C@H]1CC[C@@H](c2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2)C1.
What is the InChIKey of [(1S,3R)-3-[2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]cyclopentyl] N-[(2R)-4,4-difluorobutan-2-yl]carbamate?
The InChIKey is LVWSVSIWHIDGNN-CPUCHLNUSA-N. The full InChI is InChI=1S/C20H31F2N5O4S/c1-13(9-18(21)22)25-20(28)31-17-4-3-14(10-17)15-11-23-19(24-12-15)26-16-5-7-27(8-6-16)32(2,29)30/h11-14,16-18H,3-10H2,1-2H3,(H,25,28)(H,23,24,26)/t13-,14-,17+/m1/s1.
What are the key properties of [(1S,3R)-3-[2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]cyclopentyl] N-[(2R)-4,4-difluorobutan-2-yl]carbamate?
[(1S,3R)-3-[2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]cyclopentyl] N-[(2R)-4,4-difluorobutan-2-yl]carbamate has a molecular weight of 475.56 g/mol, XLogP of 2.72, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-[2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]cyclopentyl] N-[(2R)-4,4-difluorobutan-2-yl]carbamate is sourced from PubChem (CID 171087254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).