tert-butyl N-[(3R,4S)-4-(2,5-difluorophenyl)-1-[6-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate

C33H45F2N7O4 — CID 66606033

About tert-butyl N-[(3R,4S)-4-(2,5-difluorophenyl)-1-[6-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate

tert-butyl N-[(3R,4S)-4-(2,5-difluorophenyl)-1-[6-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate (PubChem CID 66606033) has the molecular formula C33H45F2N7O4 and a molecular weight of 641.76 g/mol. Its IUPAC name is tert-butyl N-[(3R,4S)-4-(2,5-difluorophenyl)-1-[6-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R,4S)-4-(2,5-difluorophenyl)-1-[6-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate
• PubChem CID: 66606033
• Molecular Formula: C33H45F2N7O4
• Molecular Weight: 641.76 g/mol
• Exact Mass: 641.35
• IUPAC Name: tert-butyl N-[(3R,4S)-4-(2,5-difluorophenyl)-1-[6-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate
• SMILES: CC(C)c1noc(N2CCC(C(C)CCOc3cc(N4C[C@H](NC(=O)OC(C)(C)C)[C@@H](c5cc(F)ccc5F)C4)ncn3)CC2)n1
• InChI: InChI=1S/C33H45F2N7O4/c1-20(2)30-39-31(46-40-30)41-12-9-22(10-13-41)21(3)11-14-44-29-16-28(36-19-37-29)42-17-25(24-15-23(34)7-8-26(24)35)27(18-42)38-32(43)45-33(4,5)6/h7-8,15-16,19-22,25,27H,9-14,17-18H2,1-6H3,(H,38,43)/t21?,25-,27+/m1/s1
• InChIKey: MZBOAEGCGFHHDH-WQWAHSDSSA-N
• XLogP: 6.08
• TPSA: 118.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.76
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,4S)-4-(2,5-difluorophenyl)-1-[6-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3R,4S)-4-(2,5-difluorophenyl)-1-[6-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate (CID 66606033) is tert-butyl N-[(3R,4S)-4-(2,5-difluorophenyl)-1-[6-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3R,4S)-4-(2,5-difluorophenyl)-1-[6-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3R,4S)-4-(2,5-difluorophenyl)-1-[6-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate is CC(C)c1noc(N2CCC(C(C)CCOc3cc(N4C[C@H](NC(=O)OC(C)(C)C)[C@@H](c5cc(F)ccc5F)C4)ncn3)CC2)n1.

What is the InChIKey of tert-butyl N-[(3R,4S)-4-(2,5-difluorophenyl)-1-[6-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate?

The InChIKey is MZBOAEGCGFHHDH-WQWAHSDSSA-N. The full InChI is InChI=1S/C33H45F2N7O4/c1-20(2)30-39-31(46-40-30)41-12-9-22(10-13-41)21(3)11-14-44-29-16-28(36-19-37-29)42-17-25(24-15-23(34)7-8-26(24)35)27(18-42)38-32(43)45-33(4,5)6/h7-8,15-16,19-22,25,27H,9-14,17-18H2,1-6H3,(H,38,43)/t21?,25-,27+/m1/s1.

What are the key properties of tert-butyl N-[(3R,4S)-4-(2,5-difluorophenyl)-1-[6-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate?

tert-butyl N-[(3R,4S)-4-(2,5-difluorophenyl)-1-[6-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate has a molecular weight of 641.76 g/mol, XLogP of 6.08, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R,4S)-4-(2,5-difluorophenyl)-1-[6-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 66606033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).