5-tert-butyl-N-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide

C32H39N7O3 — CID 53464348

IUPAC5-tert-butyl-N-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
SMILESCc1ccc(NC(=O)c2cc(CN3CCCC3)c(C(C)(C)C)o2)cc1-n1cc(-c2cncc(N3CCOCC3)c2)nn1
InChIInChI=1S/C32H39N7O3/c1-22-7-8-25(34-31(40)29-16-24(20-37-9-5-6-10-37)30(42-29)32(2,3)4)17-28(22)39-21-27(35-36-39)23-15-26(19-33-18-23)38-11-13-41-14-12-38/h7-8,15-19,21H,5-6,9-14,20H2,1-4H3,(H,34,40)
InChIKeyPPTUNDVCQIJXJS-UHFFFAOYSA-N
MW569.71 g/mol
LogP5.21
Rot. Bonds7

About 5-tert-butyl-N-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide

5-tert-butyl-N-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide (PubChem CID 53464348) has the molecular formula C32H39N7O3 and a molecular weight of 569.71 g/mol. Its IUPAC name is 5-tert-butyl-N-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
PubChem CID53464348
Molecular FormulaC32H39N7O3
Molecular Weight569.71 g/mol
Exact Mass569.31
IUPAC Name5-tert-butyl-N-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
SMILESCc1ccc(NC(=O)c2cc(CN3CCCC3)c(C(C)(C)C)o2)cc1-n1cc(-c2cncc(N3CCOCC3)c2)nn1
InChIInChI=1S/C32H39N7O3/c1-22-7-8-25(34-31(40)29-16-24(20-37-9-5-6-10-37)30(42-29)32(2,3)4)17-28(22)39-21-27(35-36-39)23-15-26(19-33-18-23)38-11-13-41-14-12-38/h7-8,15-19,21H,5-6,9-14,20H2,1-4H3,(H,34,40)
InChIKeyPPTUNDVCQIJXJS-UHFFFAOYSA-N
XLogP5.21
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.71
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide?
The IUPAC name of 5-tert-butyl-N-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide (CID 53464348) is 5-tert-butyl-N-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide is Cc1ccc(NC(=O)c2cc(CN3CCCC3)c(C(C)(C)C)o2)cc1-n1cc(-c2cncc(N3CCOCC3)c2)nn1.
What is the InChIKey of 5-tert-butyl-N-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide?
The InChIKey is PPTUNDVCQIJXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N7O3/c1-22-7-8-25(34-31(40)29-16-24(20-37-9-5-6-10-37)30(42-29)32(2,3)4)17-28(22)39-21-27(35-36-39)23-15-26(19-33-18-23)38-11-13-41-14-12-38/h7-8,15-19,21H,5-6,9-14,20H2,1-4H3,(H,34,40).
What are the key properties of 5-tert-butyl-N-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide?
5-tert-butyl-N-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide has a molecular weight of 569.71 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide is sourced from PubChem (CID 53464348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).