N-[3-tert-butyl-5-[(2S)-pyrrolidin-2-yl]phenyl]-7-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide

C34H40N4O3 — CID 66721230

IUPACN-[3-tert-butyl-5-[(2S)-pyrrolidin-2-yl]phenyl]-7-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
SMILESCC(C)(C)c1cc(NC(=O)C2CCc3ccc(Oc4ccnc(NC(=O)C5CC5)c4)cc3C2)cc([C@@H]2CCCN2)c1
InChIInChI=1S/C34H40N4O3/c1-34(2,3)26-16-25(30-5-4-13-35-30)17-27(19-26)37-33(40)23-9-6-21-10-11-28(18-24(21)15-23)41-29-12-14-36-31(20-29)38-32(39)22-7-8-22/h10-12,14,16-20,22-23,30,35H,4-9,13,15H2,1-3H3,(H,37,40)(H,36,38,39)/t23?,30-/m0/s1
InChIKeyMNAPRLDRJKJQTR-POYPGSECSA-N
MW552.72 g/mol
LogP6.69
Rot. Bonds7

About N-[3-tert-butyl-5-[(2S)-pyrrolidin-2-yl]phenyl]-7-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide

N-[3-tert-butyl-5-[(2S)-pyrrolidin-2-yl]phenyl]-7-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide (PubChem CID 66721230) has the molecular formula C34H40N4O3 and a molecular weight of 552.72 g/mol. Its IUPAC name is N-[3-tert-butyl-5-[(2S)-pyrrolidin-2-yl]phenyl]-7-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[3-tert-butyl-5-[(2S)-pyrrolidin-2-yl]phenyl]-7-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
PubChem CID66721230
Molecular FormulaC34H40N4O3
Molecular Weight552.72 g/mol
Exact Mass552.31
IUPAC NameN-[3-tert-butyl-5-[(2S)-pyrrolidin-2-yl]phenyl]-7-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
SMILESCC(C)(C)c1cc(NC(=O)C2CCc3ccc(Oc4ccnc(NC(=O)C5CC5)c4)cc3C2)cc([C@@H]2CCCN2)c1
InChIInChI=1S/C34H40N4O3/c1-34(2,3)26-16-25(30-5-4-13-35-30)17-27(19-26)37-33(40)23-9-6-21-10-11-28(18-24(21)15-23)41-29-12-14-36-31(20-29)38-32(39)22-7-8-22/h10-12,14,16-20,22-23,30,35H,4-9,13,15H2,1-3H3,(H,37,40)(H,36,38,39)/t23?,30-/m0/s1
InChIKeyMNAPRLDRJKJQTR-POYPGSECSA-N
XLogP6.69
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.72
LogP ≤ 56.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[3-tert-butyl-5-[(2S)-pyrrolidin-2-yl]phenyl]-7-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-5-[(2S)-pyrrolidin-2-yl]phenyl]-7-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide?
The IUPAC name of N-[3-tert-butyl-5-[(2S)-pyrrolidin-2-yl]phenyl]-7-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide (CID 66721230) is N-[3-tert-butyl-5-[(2S)-pyrrolidin-2-yl]phenyl]-7-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide.
What is the SMILES notation for N-[3-tert-butyl-5-[(2S)-pyrrolidin-2-yl]phenyl]-7-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide?
The canonical SMILES for N-[3-tert-butyl-5-[(2S)-pyrrolidin-2-yl]phenyl]-7-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide is CC(C)(C)c1cc(NC(=O)C2CCc3ccc(Oc4ccnc(NC(=O)C5CC5)c4)cc3C2)cc([C@@H]2CCCN2)c1.
What is the InChIKey of N-[3-tert-butyl-5-[(2S)-pyrrolidin-2-yl]phenyl]-7-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide?
The InChIKey is MNAPRLDRJKJQTR-POYPGSECSA-N. The full InChI is InChI=1S/C34H40N4O3/c1-34(2,3)26-16-25(30-5-4-13-35-30)17-27(19-26)37-33(40)23-9-6-21-10-11-28(18-24(21)15-23)41-29-12-14-36-31(20-29)38-32(39)22-7-8-22/h10-12,14,16-20,22-23,30,35H,4-9,13,15H2,1-3H3,(H,37,40)(H,36,38,39)/t23?,30-/m0/s1.
What are the key properties of N-[3-tert-butyl-5-[(2S)-pyrrolidin-2-yl]phenyl]-7-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide?
N-[3-tert-butyl-5-[(2S)-pyrrolidin-2-yl]phenyl]-7-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide has a molecular weight of 552.72 g/mol, XLogP of 6.69, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-tert-butyl-5-[(2S)-pyrrolidin-2-yl]phenyl]-7-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide is sourced from PubChem (CID 66721230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).