3-fluoro-2-(methylamino)-N-[(1S)-2-[(2S)-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide

C29H35FN4O3S — CID 90051292

IUPAC3-fluoro-2-(methylamino)-N-[(1S)-2-[(2S)-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide
SMILESCNC(CF)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc(C)c3ccccc23)cs1)C1CCOCC1
InChIInChI=1S/C29H35FN4O3S/c1-18-9-10-22(21-7-4-3-6-20(18)21)24-17-38-28(32-24)25-8-5-13-34(25)29(36)26(19-11-14-37-15-12-19)33-27(35)23(16-30)31-2/h3-4,6-7,9-10,17,19,23,25-26,31H,5,8,11-16H2,1-2H3,(H,33,35)/t23?,25-,26-/m0/s1
InChIKeyHVPWJNSOOSPANC-HUASTKEASA-N
MW538.69 g/mol
LogP4.40
Rot. Bonds8

About 3-fluoro-2-(methylamino)-N-[(1S)-2-[(2S)-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide

3-fluoro-2-(methylamino)-N-[(1S)-2-[(2S)-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide (PubChem CID 90051292) has the molecular formula C29H35FN4O3S and a molecular weight of 538.69 g/mol. Its IUPAC name is 3-fluoro-2-(methylamino)-N-[(1S)-2-[(2S)-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide.

Molecular Properties

Compound Name3-fluoro-2-(methylamino)-N-[(1S)-2-[(2S)-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide
PubChem CID90051292
Molecular FormulaC29H35FN4O3S
Molecular Weight538.69 g/mol
Exact Mass538.24
IUPAC Name3-fluoro-2-(methylamino)-N-[(1S)-2-[(2S)-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide
SMILESCNC(CF)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc(C)c3ccccc23)cs1)C1CCOCC1
InChIInChI=1S/C29H35FN4O3S/c1-18-9-10-22(21-7-4-3-6-20(18)21)24-17-38-28(32-24)25-8-5-13-34(25)29(36)26(19-11-14-37-15-12-19)33-27(35)23(16-30)31-2/h3-4,6-7,9-10,17,19,23,25-26,31H,5,8,11-16H2,1-2H3,(H,33,35)/t23?,25-,26-/m0/s1
InChIKeyHVPWJNSOOSPANC-HUASTKEASA-N
XLogP4.40
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.69
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-(methylamino)-N-[(1S)-2-[(2S)-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide?
The IUPAC name of 3-fluoro-2-(methylamino)-N-[(1S)-2-[(2S)-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide (CID 90051292) is 3-fluoro-2-(methylamino)-N-[(1S)-2-[(2S)-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide.
What is the SMILES notation for 3-fluoro-2-(methylamino)-N-[(1S)-2-[(2S)-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide?
The canonical SMILES for 3-fluoro-2-(methylamino)-N-[(1S)-2-[(2S)-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide is CNC(CF)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc(C)c3ccccc23)cs1)C1CCOCC1.
What is the InChIKey of 3-fluoro-2-(methylamino)-N-[(1S)-2-[(2S)-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide?
The InChIKey is HVPWJNSOOSPANC-HUASTKEASA-N. The full InChI is InChI=1S/C29H35FN4O3S/c1-18-9-10-22(21-7-4-3-6-20(18)21)24-17-38-28(32-24)25-8-5-13-34(25)29(36)26(19-11-14-37-15-12-19)33-27(35)23(16-30)31-2/h3-4,6-7,9-10,17,19,23,25-26,31H,5,8,11-16H2,1-2H3,(H,33,35)/t23?,25-,26-/m0/s1.
What are the key properties of 3-fluoro-2-(methylamino)-N-[(1S)-2-[(2S)-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide?
3-fluoro-2-(methylamino)-N-[(1S)-2-[(2S)-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide has a molecular weight of 538.69 g/mol, XLogP of 4.40, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-(methylamino)-N-[(1S)-2-[(2S)-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide is sourced from PubChem (CID 90051292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).