bis[(1S)-1-[5-[4-[4-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]-2-fluorophenyl]-1-methylpyrazol-5-yl]tetrazol-1-yl]ethyl] carbonate

C49H48Cl2F2N18O5 — CID 121268214

IUPACbis[(1S)-1-[5-[4-[4-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]-2-fluorophenyl]-1-methylpyrazol-5-yl]tetrazol-1-yl]ethyl] carbonate
SMILESC[C@H](OC(=O)O[C@@H](C)n1nnnc1-c1c(-c2ccc(C(=O)N(c3ncccc3Cl)[C@@H]3CCCNC3)cc2F)cnn1C)n1nnnc1-c1c(-c2ccc(C(=O)N(c3ncccc3Cl)[C@@H]3CCCNC3)cc2F)cnn1C
InChIInChI=1S/C49H48Cl2F2N18O5/c1-27(70-45(60-62-64-70)41-35(25-58-66(41)3)33-15-13-29(21-39(33)52)47(72)68(31-9-5-17-54-23-31)43-37(50)11-7-19-56-43)75-49(74)76-28(2)71-46(61-63-65-71)42-36(26-59-67(42)4)34-16-14-30(22-40(34)53)48(73)69(32-10-6-18-55-24-32)44-38(51)12-8-20-57-44/h7-8,11-16,19-22,25-28,31-32,54-55H,5-6,9-10,17-18,23-24H2,1-4H3/t27-,28-,31+,32+/m0/s1
InChIKeyZLXOOOLOAGQSFW-DSOCELCXSA-N
MW1077.95 g/mol
LogP6.86
Rot. Bonds14

About bis[(1S)-1-[5-[4-[4-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]-2-fluorophenyl]-1-methylpyrazol-5-yl]tetrazol-1-yl]ethyl] carbonate

bis[(1S)-1-[5-[4-[4-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]-2-fluorophenyl]-1-methylpyrazol-5-yl]tetrazol-1-yl]ethyl] carbonate (PubChem CID 121268214) has the molecular formula C49H48Cl2F2N18O5 and a molecular weight of 1077.95 g/mol. Its IUPAC name is bis[(1S)-1-[5-[4-[4-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]-2-fluorophenyl]-1-methylpyrazol-5-yl]tetrazol-1-yl]ethyl] carbonate.

Molecular Properties

Compound Namebis[(1S)-1-[5-[4-[4-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]-2-fluorophenyl]-1-methylpyrazol-5-yl]tetrazol-1-yl]ethyl] carbonate
PubChem CID121268214
Molecular FormulaC49H48Cl2F2N18O5
Molecular Weight1077.95 g/mol
Exact Mass1076.34
IUPAC Namebis[(1S)-1-[5-[4-[4-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]-2-fluorophenyl]-1-methylpyrazol-5-yl]tetrazol-1-yl]ethyl] carbonate
SMILESC[C@H](OC(=O)O[C@@H](C)n1nnnc1-c1c(-c2ccc(C(=O)N(c3ncccc3Cl)[C@@H]3CCCNC3)cc2F)cnn1C)n1nnnc1-c1c(-c2ccc(C(=O)N(c3ncccc3Cl)[C@@H]3CCCNC3)cc2F)cnn1C
InChIInChI=1S/C49H48Cl2F2N18O5/c1-27(70-45(60-62-64-70)41-35(25-58-66(41)3)33-15-13-29(21-39(33)52)47(72)68(31-9-5-17-54-23-31)43-37(50)11-7-19-56-43)75-49(74)76-28(2)71-46(61-63-65-71)42-36(26-59-67(42)4)34-16-14-30(22-40(34)53)48(73)69(32-10-6-18-55-24-32)44-38(51)12-8-20-57-44/h7-8,11-16,19-22,25-28,31-32,54-55H,5-6,9-10,17-18,23-24H2,1-4H3/t27-,28-,31+,32+/m0/s1
InChIKeyZLXOOOLOAGQSFW-DSOCELCXSA-N
XLogP6.86
TPSA248.83 Ų
H-Bond Donors2
H-Bond Acceptors21
Rotatable Bonds14
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001077.95
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1021

Analyze bis[(1S)-1-[5-[4-[4-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]-2-fluorophenyl]-1-methylpyrazol-5-yl]tetrazol-1-yl]ethyl] carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis[(1S)-1-[5-[4-[4-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]-2-fluorophenyl]-1-methylpyrazol-5-yl]tetrazol-1-yl]ethyl] carbonate?
The IUPAC name of bis[(1S)-1-[5-[4-[4-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]-2-fluorophenyl]-1-methylpyrazol-5-yl]tetrazol-1-yl]ethyl] carbonate (CID 121268214) is bis[(1S)-1-[5-[4-[4-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]-2-fluorophenyl]-1-methylpyrazol-5-yl]tetrazol-1-yl]ethyl] carbonate.
What is the SMILES notation for bis[(1S)-1-[5-[4-[4-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]-2-fluorophenyl]-1-methylpyrazol-5-yl]tetrazol-1-yl]ethyl] carbonate?
The canonical SMILES for bis[(1S)-1-[5-[4-[4-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]-2-fluorophenyl]-1-methylpyrazol-5-yl]tetrazol-1-yl]ethyl] carbonate is C[C@H](OC(=O)O[C@@H](C)n1nnnc1-c1c(-c2ccc(C(=O)N(c3ncccc3Cl)[C@@H]3CCCNC3)cc2F)cnn1C)n1nnnc1-c1c(-c2ccc(C(=O)N(c3ncccc3Cl)[C@@H]3CCCNC3)cc2F)cnn1C.
What is the InChIKey of bis[(1S)-1-[5-[4-[4-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]-2-fluorophenyl]-1-methylpyrazol-5-yl]tetrazol-1-yl]ethyl] carbonate?
The InChIKey is ZLXOOOLOAGQSFW-DSOCELCXSA-N. The full InChI is InChI=1S/C49H48Cl2F2N18O5/c1-27(70-45(60-62-64-70)41-35(25-58-66(41)3)33-15-13-29(21-39(33)52)47(72)68(31-9-5-17-54-23-31)43-37(50)11-7-19-56-43)75-49(74)76-28(2)71-46(61-63-65-71)42-36(26-59-67(42)4)34-16-14-30(22-40(34)53)48(73)69(32-10-6-18-55-24-32)44-38(51)12-8-20-57-44/h7-8,11-16,19-22,25-28,31-32,54-55H,5-6,9-10,17-18,23-24H2,1-4H3/t27-,28-,31+,32+/m0/s1.
What are the key properties of bis[(1S)-1-[5-[4-[4-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]-2-fluorophenyl]-1-methylpyrazol-5-yl]tetrazol-1-yl]ethyl] carbonate?
bis[(1S)-1-[5-[4-[4-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]-2-fluorophenyl]-1-methylpyrazol-5-yl]tetrazol-1-yl]ethyl] carbonate has a molecular weight of 1077.95 g/mol, XLogP of 6.86, 14 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(1S)-1-[5-[4-[4-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]-2-fluorophenyl]-1-methylpyrazol-5-yl]tetrazol-1-yl]ethyl] carbonate is sourced from PubChem (CID 121268214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).