tert-butyl N-[4-(2,5-difluorophenyl)-1-[5-[[1-(2-propan-2-yltetrazol-5-yl)piperidin-4-yl]methoxy]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate

C29H39F2N9O3 — CID 77179874

About tert-butyl N-[4-(2,5-difluorophenyl)-1-[5-[[1-(2-propan-2-yltetrazol-5-yl)piperidin-4-yl]methoxy]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate

tert-butyl N-[4-(2,5-difluorophenyl)-1-[5-[[1-(2-propan-2-yltetrazol-5-yl)piperidin-4-yl]methoxy]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate (PubChem CID 77179874) has the molecular formula C29H39F2N9O3 and a molecular weight of 599.69 g/mol. Its IUPAC name is tert-butyl N-[4-(2,5-difluorophenyl)-1-[5-[[1-(2-propan-2-yltetrazol-5-yl)piperidin-4-yl]methoxy]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-(2,5-difluorophenyl)-1-[5-[[1-(2-propan-2-yltetrazol-5-yl)piperidin-4-yl]methoxy]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate
• PubChem CID: 77179874
• Molecular Formula: C29H39F2N9O3
• Molecular Weight: 599.69 g/mol
• Exact Mass: 599.31
• IUPAC Name: tert-butyl N-[4-(2,5-difluorophenyl)-1-[5-[[1-(2-propan-2-yltetrazol-5-yl)piperidin-4-yl]methoxy]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate
• SMILES: CC(C)n1nnc(N2CCC(COc3cnc(N4CC(NC(=O)OC(C)(C)C)C(c5cc(F)ccc5F)C4)nc3)CC2)n1
• InChI: InChI=1S/C29H39F2N9O3/c1-18(2)40-36-27(35-37-40)38-10-8-19(9-11-38)17-42-21-13-32-26(33-14-21)39-15-23(22-12-20(30)6-7-24(22)31)25(16-39)34-28(41)43-29(3,4)5/h6-7,12-14,18-19,23,25H,8-11,15-17H2,1-5H3,(H,34,41)
• InChIKey: FZHXJEYUQZUCBX-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 123.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.69
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[4-(2,5-difluorophenyl)-1-[5-[[1-(2-propan-2-yltetrazol-5-yl)piperidin-4-yl]methoxy]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate (CID 77179874) is tert-butyl N-[4-(2,5-difluorophenyl)-1-[5-[[1-(2-propan-2-yltetrazol-5-yl)piperidin-4-yl]methoxy]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[4-(2,5-difluorophenyl)-1-[5-[[1-(2-propan-2-yltetrazol-5-yl)piperidin-4-yl]methoxy]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate is CC(C)n1nnc(N2CCC(COc3cnc(N4CC(NC(=O)OC(C)(C)C)C(c5cc(F)ccc5F)C4)nc3)CC2)n1.

What is the InChIKey of tert-butyl N-[4-(2,5-difluorophenyl)-1-[5-[[1-(2-propan-2-yltetrazol-5-yl)piperidin-4-yl]methoxy]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate?

The InChIKey is FZHXJEYUQZUCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39F2N9O3/c1-18(2)40-36-27(35-37-40)38-10-8-19(9-11-38)17-42-21-13-32-26(33-14-21)39-15-23(22-12-20(30)6-7-24(22)31)25(16-39)34-28(41)43-29(3,4)5/h6-7,12-14,18-19,23,25H,8-11,15-17H2,1-5H3,(H,34,41).

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

tert-butyl N-[4-(2,5-difluorophenyl)-1-[5-[[1-(2-propan-2-yltetrazol-5-yl)piperidin-4-yl]methoxy]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate has a molecular weight of 599.69 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-(2,5-difluorophenyl)-1-[5-[[1-(2-propan-2-yltetrazol-5-yl)piperidin-4-yl]methoxy]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 77179874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).