(3R)-3-amino-4-[4-[6-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-3-pyridinyl]phenyl]-1-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]butan-1-one

C37H48FN5O4 — CID 67535686

IUPAC(3R)-3-amino-4-[4-[6-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-3-pyridinyl]phenyl]-1-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]butan-1-one
SMILESCOCCCn1c(C2CCCN(C(=O)C[C@H](N)Cc3ccc(-c4ccc(NC(C)(CO)CO)nc4)cc3)C2)c(C)c2cccc(F)c21
InChIInChI=1S/C37H48FN5O4/c1-25-31-8-4-9-32(38)36(31)43(17-6-18-47-3)35(25)29-7-5-16-42(22-29)34(46)20-30(39)19-26-10-12-27(13-11-26)28-14-15-33(40-21-28)41-37(2,23-44)24-45/h4,8-15,21,29-30,44-45H,5-7,16-20,22-24,39H2,1-3H3,(H,40,41)/t29?,30-/m1/s1
InChIKeyDEQMLZLYNJREAI-BDCODIICSA-N
MW645.82 g/mol
LogP5.01
Rot. Bonds14

About (3R)-3-amino-4-[4-[6-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-3-pyridinyl]phenyl]-1-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]butan-1-one

(3R)-3-amino-4-[4-[6-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-3-pyridinyl]phenyl]-1-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]butan-1-one (PubChem CID 67535686) has the molecular formula C37H48FN5O4 and a molecular weight of 645.82 g/mol. Its IUPAC name is (3R)-3-amino-4-[4-[6-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-3-pyridinyl]phenyl]-1-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name(3R)-3-amino-4-[4-[6-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-3-pyridinyl]phenyl]-1-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]butan-1-one
PubChem CID67535686
Molecular FormulaC37H48FN5O4
Molecular Weight645.82 g/mol
Exact Mass645.37
IUPAC Name(3R)-3-amino-4-[4-[6-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-3-pyridinyl]phenyl]-1-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]butan-1-one
SMILESCOCCCn1c(C2CCCN(C(=O)C[C@H](N)Cc3ccc(-c4ccc(NC(C)(CO)CO)nc4)cc3)C2)c(C)c2cccc(F)c21
InChIInChI=1S/C37H48FN5O4/c1-25-31-8-4-9-32(38)36(31)43(17-6-18-47-3)35(25)29-7-5-16-42(22-29)34(46)20-30(39)19-26-10-12-27(13-11-26)28-14-15-33(40-21-28)41-37(2,23-44)24-45/h4,8-15,21,29-30,44-45H,5-7,16-20,22-24,39H2,1-3H3,(H,40,41)/t29?,30-/m1/s1
InChIKeyDEQMLZLYNJREAI-BDCODIICSA-N
XLogP5.01
TPSA125.87 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.82
LogP ≤ 55.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3R)-3-amino-4-[4-[6-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-3-pyridinyl]phenyl]-1-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-4-[4-[6-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-3-pyridinyl]phenyl]-1-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]butan-1-one?
The IUPAC name of (3R)-3-amino-4-[4-[6-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-3-pyridinyl]phenyl]-1-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]butan-1-one (CID 67535686) is (3R)-3-amino-4-[4-[6-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-3-pyridinyl]phenyl]-1-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]butan-1-one.
What is the SMILES notation for (3R)-3-amino-4-[4-[6-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-3-pyridinyl]phenyl]-1-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]butan-1-one?
The canonical SMILES for (3R)-3-amino-4-[4-[6-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-3-pyridinyl]phenyl]-1-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]butan-1-one is COCCCn1c(C2CCCN(C(=O)C[C@H](N)Cc3ccc(-c4ccc(NC(C)(CO)CO)nc4)cc3)C2)c(C)c2cccc(F)c21.
What is the InChIKey of (3R)-3-amino-4-[4-[6-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-3-pyridinyl]phenyl]-1-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]butan-1-one?
The InChIKey is DEQMLZLYNJREAI-BDCODIICSA-N. The full InChI is InChI=1S/C37H48FN5O4/c1-25-31-8-4-9-32(38)36(31)43(17-6-18-47-3)35(25)29-7-5-16-42(22-29)34(46)20-30(39)19-26-10-12-27(13-11-26)28-14-15-33(40-21-28)41-37(2,23-44)24-45/h4,8-15,21,29-30,44-45H,5-7,16-20,22-24,39H2,1-3H3,(H,40,41)/t29?,30-/m1/s1.
What are the key properties of (3R)-3-amino-4-[4-[6-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-3-pyridinyl]phenyl]-1-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]butan-1-one?
(3R)-3-amino-4-[4-[6-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-3-pyridinyl]phenyl]-1-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]butan-1-one has a molecular weight of 645.82 g/mol, XLogP of 5.01, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-4-[4-[6-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-3-pyridinyl]phenyl]-1-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 67535686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).